N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide

C20H18ClN7O2 — CID 90417805

IUPACN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1
InChIInChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30)
InChIKeyTUCWQXQZOGMDFD-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.46
Rot. Bonds5

About N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide

N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 90417805) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID90417805
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC NameN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1
InChIInChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30)
InChIKeyTUCWQXQZOGMDFD-UHFFFAOYSA-N
XLogP2.46
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-(4-chloroanilino)-4-pyridinyl]-6-(morpholin-4-ylmethyl)pyridine-3-carboxamide
CID 90418118
[1-[5-[[3-(4-chloroanilino)-4-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 90418052
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-[(6-methyl-3-pyridinyl)amino]-4-pyridinyl]pyrimidine-5-carboxamide
CID 90433875
5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55763398
4-(5-hydroxypyrimidin-2-yl)piperazin-2-one
CID 170608723
N-[3-(4-chloroanilino)-4-pyridinyl]-5-morpholin-4-yl-1H-pyridazine-2-carboxamide
CID 90418050
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
2-(3-oxopiperazin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24954454
4-bromo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38941033
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(4-methoxyanilino)benzamide
CID 60509898

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide (CID 90417805) is N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide is O=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1.
What is the InChIKey of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is TUCWQXQZOGMDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30).
What are the key properties of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90417805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).