(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide

C28H31N5O — CID 41111633

IUPAC(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)C1
InChIInChI=1S/C28H31N5O/c1-3-31(4-2)28(34)22-14-11-17-32(18-22)26-25-24(21-12-7-5-8-13-21)19-33(27(25)30-20-29-26)23-15-9-6-10-16-23/h5-10,12-13,15-16,19-20,22H,3-4,11,14,17-18H2,1-2H3/t22-/m0/s1
InChIKeyZPJTXWORQCVDES-QFIPXVFZSA-N
MW453.59 g/mol
LogP5.17
Rot. Bonds6

About (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide

(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide (PubChem CID 41111633) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
PubChem CID41111633
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)C1
InChIInChI=1S/C28H31N5O/c1-3-31(4-2)28(34)22-14-11-17-32(18-22)26-25-24(21-12-7-5-8-13-21)19-33(27(25)30-20-29-26)23-15-9-6-10-16-23/h5-10,12-13,15-16,19-20,22H,3-4,11,14,17-18H2,1-2H3/t22-/m0/s1
InChIKeyZPJTXWORQCVDES-QFIPXVFZSA-N
XLogP5.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide with MolForge

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Related Compounds

7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 4125578
7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4282190
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
2-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 23966269
N,N-diethyl-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-3-carboxamide
CID 46988138
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117081648
ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 4146066
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 44616280
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide (CID 41111633) is (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)C1.
What is the InChIKey of (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is ZPJTXWORQCVDES-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N5O/c1-3-31(4-2)28(34)22-14-11-17-32(18-22)26-25-24(21-12-7-5-8-13-21)19-33(27(25)30-20-29-26)23-15-9-6-10-16-23/h5-10,12-13,15-16,19-20,22H,3-4,11,14,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 41111633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).