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

C25H25ClN6O — CID 68731529

IUPAC4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N(c2ncnc3[nH]ccc23)C(c2ccccc2)c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C25H25ClN6O/c26-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)32(24(33)25(27)11-14-28-15-12-25)23-20-10-13-29-22(20)30-16-31-23/h1-10,13,16,21,28H,11-12,14-15,27H2,(H,29,30,31)
InChIKeyGMSKGTVZRUPDKB-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.81
Rot. Bonds5

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

4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 68731529) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID68731529
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N(c2ncnc3[nH]ccc23)C(c2ccccc2)c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C25H25ClN6O/c26-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)32(24(33)25(27)11-14-28-15-12-25)23-20-10-13-29-22(20)30-16-31-23/h1-10,13,16,21,28H,11-12,14-15,27H2,(H,29,30,31)
InChIKeyGMSKGTVZRUPDKB-UHFFFAOYSA-N
XLogP3.81
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 68731529) is 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N(c2ncnc3[nH]ccc23)C(c2ccccc2)c2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is GMSKGTVZRUPDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)32(24(33)25(27)11-14-28-15-12-25)23-20-10-13-29-22(20)30-16-31-23/h1-10,13,16,21,28H,11-12,14-15,27H2,(H,29,30,31).
What are the key properties of 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 68731529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).