[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone

C27H42N6O2 — CID 146402891

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone
SMILESCCCC(C)Nc1ncc2c(C3CCN(C(=O)C4CCNC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H42N6O2/c1-3-4-18(2)30-27-29-16-23-24(17-33(25(23)31-27)21-5-7-22(34)8-6-21)19-10-13-32(14-11-19)26(35)20-9-12-28-15-20/h16-22,28,34H,3-15H2,1-2H3,(H,29,30,31)
InChIKeyFFOOKUORWYXLHW-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.82
Rot. Bonds7

About [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone

[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone (PubChem CID 146402891) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone
PubChem CID146402891
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone
SMILESCCCC(C)Nc1ncc2c(C3CCN(C(=O)C4CCNC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H42N6O2/c1-3-4-18(2)30-27-29-16-23-24(17-33(25(23)31-27)21-5-7-22(34)8-6-21)19-10-13-32(14-11-19)26(35)20-9-12-28-15-20/h16-22,28,34H,3-15H2,1-2H3,(H,29,30,31)
InChIKeyFFOOKUORWYXLHW-UHFFFAOYSA-N
XLogP3.82
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone (CID 146402891) is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone is CCCC(C)Nc1ncc2c(C3CCN(C(=O)C4CCNC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone?
The InChIKey is FFOOKUORWYXLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-3-4-18(2)30-27-29-16-23-24(17-33(25(23)31-27)21-5-7-22(34)8-6-21)19-10-13-32(14-11-19)26(35)20-9-12-28-15-20/h16-22,28,34H,3-15H2,1-2H3,(H,29,30,31).
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone has a molecular weight of 482.67 g/mol, XLogP of 3.82, 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-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 146402891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).