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

C24H32ClN7O — CID 42602264

IUPAC4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN7O/c1-31(2)13-3-4-20(17-5-7-18(25)8-6-17)30-23(33)24(26)10-14-32(15-11-24)22-19-9-12-27-21(19)28-16-29-22/h5-9,12,16,20H,3-4,10-11,13-15,26H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyRVLXAFFPKAXSFU-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.11
Rot. Bonds8

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

4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 42602264) has the molecular formula C24H32ClN7O and a molecular weight of 470.02 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID42602264
Molecular FormulaC24H32ClN7O
Molecular Weight470.02 g/mol
Exact Mass469.24
IUPAC Name4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN7O/c1-31(2)13-3-4-20(17-5-7-18(25)8-6-17)30-23(33)24(26)10-14-32(15-11-24)22-19-9-12-27-21(19)28-16-29-22/h5-9,12,16,20H,3-4,10-11,13-15,26H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyRVLXAFFPKAXSFU-UHFFFAOYSA-N
XLogP3.11
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.11
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)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 42602264) is 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-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-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is RVLXAFFPKAXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O/c1-31(2)13-3-4-20(17-5-7-18(25)8-6-17)30-23(33)24(26)10-14-32(15-11-24)22-19-9-12-27-21(19)28-16-29-22/h5-9,12,16,20H,3-4,10-11,13-15,26H2,1-2H3,(H,30,33)(H,27,28,29).
What are the key properties of 4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 3.11, 8 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)-4-(dimethylamino)butyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42602264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).