N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

C27H30ClN7O2 — CID 123874222

IUPACN-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(-c2cc3c(N4CCN(C(=O)NC(C)c5cccc(Cl)c5)C(C)(C)C4)ncnc3[nH]2)ccn1
InChIInChI=1S/C27H30ClN7O2/c1-17(18-6-5-7-20(28)12-18)32-26(36)35-11-10-34(15-27(35,2)3)25-21-14-22(33-24(21)30-16-31-25)19-8-9-29-23(13-19)37-4/h5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKeyQFDDOYWOSBVILX-UHFFFAOYSA-N
MW520.04 g/mol
LogP5.05
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 123874222) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID123874222
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(-c2cc3c(N4CCN(C(=O)NC(C)c5cccc(Cl)c5)C(C)(C)C4)ncnc3[nH]2)ccn1
InChIInChI=1S/C27H30ClN7O2/c1-17(18-6-5-7-20(28)12-18)32-26(36)35-11-10-34(15-27(35,2)3)25-21-14-22(33-24(21)30-16-31-25)19-8-9-29-23(13-19)37-4/h5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKeyQFDDOYWOSBVILX-UHFFFAOYSA-N
XLogP5.05
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Methoxybenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 24993164
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide
CID 46234149
9-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 49821598
6-methoxy-3-(4-piperidin-1-ylmethyl-phenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 58266545
N-(6-Methoxypyridin-3-yl)-3-(9H-purin-6-yl)pyridin-2-amine
CID 59548232
N-(6-methoxypyridin-3-yl)-3-(2-methyl-9H-purin-6-yl)pyridin-2-amine
CID 59548383
2-(2-chloro-6-fluorophenyl)-5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 75202944
2-(2-chloro-6-fluorophenyl)-5-(4,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90184724
1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732103
1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732105
4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide
CID 127032678
4-Chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 134135478

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 123874222) is N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is COc1cc(-c2cc3c(N4CCN(C(=O)NC(C)c5cccc(Cl)c5)C(C)(C)C4)ncnc3[nH]2)ccn1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is QFDDOYWOSBVILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-17(18-6-5-7-20(28)12-18)32-26(36)35-11-10-34(15-27(35,2)3)25-21-14-22(33-24(21)30-16-31-25)19-8-9-29-23(13-19)37-4/h5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,32,36)(H,30,31,33).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 123874222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).