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

C27H38N6O2 — CID 146403008

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc[nH]4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h4,6,13,16-21,28,34H,3,5,7-12,14-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?/m0/s1
InChIKeyPBKAMEAJVDQTNZ-PELRDEGISA-N
MW478.64 g/mol
LogP4.86
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 146403008) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone
PubChem CID146403008
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc[nH]4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h4,6,13,16-21,28,34H,3,5,7-12,14-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?/m0/s1
InChIKeyPBKAMEAJVDQTNZ-PELRDEGISA-N
XLogP4.86
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone (CID 146403008) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc[nH]4)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]-(1H-pyrrol-2-yl)methanone?
The InChIKey is PBKAMEAJVDQTNZ-PELRDEGISA-N. The full InChI is InChI=1S/C27H38N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h4,6,13,16-21,28,34H,3,5,7-12,14-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?/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]-(1H-pyrrol-2-yl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 478.64 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 146403008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).