[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

C87H134N18O6 — CID 157104212

IUPAC[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C29H44N6O2.C29H46N6O2/c2*1-3-19-15-26(19)31-29-30-16-24-25(18-35(27(24)32-29)22-6-8-23(36)9-7-22)20-10-13-34(14-11-20)28(37)21-5-4-12-33(2)17-21;1-4-6-20(2)31-29-30-17-25-26(19-35(27(25)32-29)23-8-10-24(36)11-9-23)21-12-15-34(16-13-21)28(37)22-7-5-14-33(3)18-22/h2*16,18-23,26,36H,3-15,17H2,1-2H3,(H,30,31,32);17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t19-,21+,22?,23?,26-;19-,21-,22?,23?,26-;20-,22+,23?,24?/m100/s1
InChIKeyAGCQXTIPCNZDDF-GCLPXKHTSA-N
MW1528.15 g/mol
LogP12.89
Rot. Bonds19

About [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (PubChem CID 157104212) has the molecular formula C87H134N18O6 and a molecular weight of 1528.15 g/mol. Its IUPAC name is [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
PubChem CID157104212
Molecular FormulaC87H134N18O6
Molecular Weight1528.15 g/mol
Exact Mass1527.07
IUPAC Name[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C29H44N6O2.C29H46N6O2/c2*1-3-19-15-26(19)31-29-30-16-24-25(18-35(27(24)32-29)22-6-8-23(36)9-7-22)20-10-13-34(14-11-20)28(37)21-5-4-12-33(2)17-21;1-4-6-20(2)31-29-30-17-25-26(19-35(27(25)32-29)23-8-10-24(36)11-9-23)21-12-15-34(16-13-21)28(37)22-7-5-14-33(3)18-22/h2*16,18-23,26,36H,3-15,17H2,1-2H3,(H,30,31,32);17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t19-,21+,22?,23?,26-;19-,21-,22?,23?,26-;20-,22+,23?,24?/m100/s1
InChIKeyAGCQXTIPCNZDDF-GCLPXKHTSA-N
XLogP12.89
TPSA259.56 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.15
LogP ≤ 512.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The IUPAC name of [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (CID 157104212) is [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The InChIKey is AGCQXTIPCNZDDF-GCLPXKHTSA-N. The full InChI is InChI=1S/2C29H44N6O2.C29H46N6O2/c2*1-3-19-15-26(19)31-29-30-16-24-25(18-35(27(24)32-29)22-6-8-23(36)9-7-22)20-10-13-34(14-11-20)28(37)21-5-4-12-33(2)17-21;1-4-6-20(2)31-29-30-17-25-26(19-35(27(25)32-29)23-8-10-24(36)11-9-23)21-12-15-34(16-13-21)28(37)22-7-5-14-33(3)18-22/h2*16,18-23,26,36H,3-15,17H2,1-2H3,(H,30,31,32);17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t19-,21+,22?,23?,26-;19-,21-,22?,23?,26-;20-,22+,23?,24?/m100/s1.
What are the key properties of [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone has a molecular weight of 1528.15 g/mol, XLogP of 12.89, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is sourced from PubChem (CID 157104212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).