N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide

C29H32N6O3 — CID 142259185

IUPACN-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide
SMILESCOC1(c2ccccc2C)CCN(C(=O)c2cc3c(NCCNC=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C29H32N6O3/c1-20-8-6-7-11-23(20)29(38-2)12-16-35(17-13-29)28(37)24-18-22-26(31-15-14-30-19-36)33-25(34-27(22)32-24)21-9-4-3-5-10-21/h3-11,18-19H,12-17H2,1-2H3,(H,30,36)(H2,31,32,33,34)
InChIKeyCNCPPRWKGYFVPP-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.87
Rot. Bonds9

About N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide

N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide (PubChem CID 142259185) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide
PubChem CID142259185
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide
SMILESCOC1(c2ccccc2C)CCN(C(=O)c2cc3c(NCCNC=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C29H32N6O3/c1-20-8-6-7-11-23(20)29(38-2)12-16-35(17-13-29)28(37)24-18-22-26(31-15-14-30-19-36)33-25(34-27(22)32-24)21-9-4-3-5-10-21/h3-11,18-19H,12-17H2,1-2H3,(H,30,36)(H2,31,32,33,34)
InChIKeyCNCPPRWKGYFVPP-UHFFFAOYSA-N
XLogP3.87
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide?
The IUPAC name of N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide (CID 142259185) is N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide.
What is the SMILES notation for N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide?
The canonical SMILES for N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide is COC1(c2ccccc2C)CCN(C(=O)c2cc3c(NCCNC=O)nc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide?
The InChIKey is CNCPPRWKGYFVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-8-6-7-11-23(20)29(38-2)12-16-35(17-13-29)28(37)24-18-22-26(31-15-14-30-19-36)33-25(34-27(22)32-24)21-9-4-3-5-10-21/h3-11,18-19H,12-17H2,1-2H3,(H,30,36)(H2,31,32,33,34).
What are the key properties of N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide?
N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide has a molecular weight of 512.61 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide is sourced from PubChem (CID 142259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).