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

C28H43N5O3 — CID 146402943

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCOCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H43N5O3/c1-3-4-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-5-7-23(34)8-6-22)20-9-13-32(14-10-20)27(35)21-11-15-36-16-12-21/h17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyOHFCYJVNUVCECF-BVVFMGSASA-N
MW497.68 g/mol
LogP4.64
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 146402943) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 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]-(oxan-4-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]-(oxan-4-yl)methanone
PubChem CID146402943
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCOCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H43N5O3/c1-3-4-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-5-7-23(34)8-6-22)20-9-13-32(14-10-20)27(35)21-11-15-36-16-12-21/h17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyOHFCYJVNUVCECF-BVVFMGSASA-N
XLogP4.64
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.64
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]-(oxan-4-yl)methanone with MolForge

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Related Compounds

CID 131839620
CID 131839620
CID 131839621
CID 131839621
CID 146403042
CID 146403042
CID 134524258
CID 134524258
CID 137632095
CID 137632095
CID 137643835
CID 137643835
CID 137645231
CID 137645231
CID 137658175
CID 137658175
CID 146402898
CID 146402898
CID 146402900
CID 146402900
CID 146402904
CID 146402904
CID 146402911
CID 146402911

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]-(oxan-4-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]-(oxan-4-yl)methanone (CID 146402943) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-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]-(oxan-4-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]-(oxan-4-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCOCC4)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]-(oxan-4-yl)methanone?
The InChIKey is OHFCYJVNUVCECF-BVVFMGSASA-N. The full InChI is InChI=1S/C28H43N5O3/c1-3-4-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-5-7-23(34)8-6-22)20-9-13-32(14-10-20)27(35)21-11-15-36-16-12-21/h17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,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]-(oxan-4-yl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 497.68 g/mol, XLogP of 4.64, 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 146402943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).