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

C28H44N6O2 — CID 146403011

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCNC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h17-23,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21+,22?,23?/m0/s1
InChIKeyMDSXATHHUMOAMA-JABWIYMSSA-N
MW496.70 g/mol
LogP4.21
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone (PubChem CID 146403011) has the molecular formula C28H44N6O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone
PubChem CID146403011
Molecular FormulaC28H44N6O2
Molecular Weight496.70 g/mol
Exact Mass496.35
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCNC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h17-23,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21+,22?,23?/m0/s1
InChIKeyMDSXATHHUMOAMA-JABWIYMSSA-N
XLogP4.21
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone (CID 146403011) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCNC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone?
The InChIKey is MDSXATHHUMOAMA-JABWIYMSSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h17-23,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21+,22?,23?/m0/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone has a molecular weight of 496.70 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3R)-piperidin-3-yl]methanone is sourced from PubChem (CID 146403011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).