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

C21H25ClN6O — CID 42602096

IUPAC4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN6O/c1-2-17(14-3-5-15(22)6-4-14)27-20(29)21(23)8-11-28(12-9-21)19-16-7-10-24-18(16)25-13-26-19/h3-7,10,13,17H,2,8-9,11-12,23H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyZFMRDRXPXZUHDB-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.18
Rot. Bonds5

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

4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602096) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602096
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN6O/c1-2-17(14-3-5-15(22)6-4-14)27-20(29)21(23)8-11-28(12-9-21)19-16-7-10-24-18(16)25-13-26-19/h3-7,10,13,17H,2,8-9,11-12,23H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyZFMRDRXPXZUHDB-UHFFFAOYSA-N
XLogP3.18
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602096) is 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is ZFMRDRXPXZUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-2-17(14-3-5-15(22)6-4-14)27-20(29)21(23)8-11-28(12-9-21)19-16-7-10-24-18(16)25-13-26-19/h3-7,10,13,17H,2,8-9,11-12,23H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 412.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).