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

C23H30ClN7O — CID 42602178

IUPAC4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN7O/c1-30(2)12-8-19(16-3-5-17(24)6-4-16)29-22(32)23(25)9-13-31(14-10-23)21-18-7-11-26-20(18)27-15-28-21/h3-7,11,15,19H,8-10,12-14,25H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyVZOXJFOAJQVTTK-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.72
Rot. Bonds7

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

4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602178) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602178
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC Name4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN7O/c1-30(2)12-8-19(16-3-5-17(24)6-4-16)29-22(32)23(25)9-13-31(14-10-23)21-18-7-11-26-20(18)27-15-28-21/h3-7,11,15,19H,8-10,12-14,25H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyVZOXJFOAJQVTTK-UHFFFAOYSA-N
XLogP2.72
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602178) is 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)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)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is VZOXJFOAJQVTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-30(2)12-8-19(16-3-5-17(24)6-4-16)29-22(32)23(25)9-13-31(14-10-23)21-18-7-11-26-20(18)27-15-28-21/h3-7,11,15,19H,8-10,12-14,25H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).