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

C29H46N6O2 — CID 146403046

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H46N6O2/c1-4-6-20(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/h17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t20-,22?,23?,24?/m0/s1
InChIKeyRPXUPQNHYGEYEU-CSYFQHLCSA-N
MW510.73 g/mol
LogP4.56
Rot. Bonds7

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(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]-(1-methylpiperidin-3-yl)methanone (PubChem CID 146403046) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 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]-(1-methylpiperidin-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]-(1-methylpiperidin-3-yl)methanone
PubChem CID146403046
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H46N6O2/c1-4-6-20(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/h17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t20-,22?,23?,24?/m0/s1
InChIKeyRPXUPQNHYGEYEU-CSYFQHLCSA-N
XLogP4.56
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 54.56
H-Bond Donors ≤ 52
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]-(1-methylpiperidin-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]-(1-methylpiperidin-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]-(1-methylpiperidin-3-yl)methanone (CID 146403046) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-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]-(1-methylpiperidin-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]-(1-methylpiperidin-3-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN(C)C4)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]-(1-methylpiperidin-3-yl)methanone?
The InChIKey is RPXUPQNHYGEYEU-CSYFQHLCSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-4-6-20(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/h17,19-24,36H,4-16,18H2,1-3H3,(H,30,31,32)/t20-,22?,23?,24?/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]-(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]-(1-methylpiperidin-3-yl)methanone has a molecular weight of 510.73 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 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]-(1-methylpiperidin-3-yl)methanone is sourced from PubChem (CID 146403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).