4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C22H27ClN6O2 — CID 42602175

IUPAC4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H27ClN6O2/c23-16-5-3-15(4-6-16)18(2-1-13-30)28-21(31)22(24)8-11-29(12-9-22)20-17-7-10-25-19(17)26-14-27-20/h3-7,10,14,18,30H,1-2,8-9,11-13,24H2,(H,28,31)(H,25,26,27)
InChIKeyLDSYQXFMCPTTQM-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.54
Rot. Bonds7

About 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602175) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602175
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H27ClN6O2/c23-16-5-3-15(4-6-16)18(2-1-13-30)28-21(31)22(24)8-11-29(12-9-22)20-17-7-10-25-19(17)26-14-27-20/h3-7,10,14,18,30H,1-2,8-9,11-13,24H2,(H,28,31)(H,25,26,27)
InChIKeyLDSYQXFMCPTTQM-UHFFFAOYSA-N
XLogP2.54
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602175) is 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is LDSYQXFMCPTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c23-16-5-3-15(4-6-16)18(2-1-13-30)28-21(31)22(24)8-11-29(12-9-22)20-17-7-10-25-19(17)26-14-27-20/h3-7,10,14,18,30H,1-2,8-9,11-13,24H2,(H,28,31)(H,25,26,27).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-chlorophenyl)-4-hydroxybutyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).