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

C28H44N6O2 — CID 146402935

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21/h16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31)/t19-,21?,22?,23?/m0/s1
InChIKeyZRKDBKODBRRCMJ-GHNTVSCVSA-N
MW496.70 g/mol
LogP4.17
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone (PubChem CID 146402935) 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]-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)methanone
PubChem CID146402935
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]-(1-methylpyrrolidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21/h16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31)/t19-,21?,22?,23?/m0/s1
InChIKeyZRKDBKODBRRCMJ-GHNTVSCVSA-N
XLogP4.17
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.17
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-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl)methanone (CID 146402935) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(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-methylpyrrolidin-3-yl)methanone?
The InChIKey is ZRKDBKODBRRCMJ-GHNTVSCVSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21/h16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31)/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]-(1-methylpyrrolidin-3-yl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone has a molecular weight of 496.70 g/mol, XLogP of 4.17, 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-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 146402935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).