4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide

C20H24N6O3S — CID 58014908

IUPAC4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CC=C(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C20H24N6O3S/c1-30(28,29)26-10-8-14(9-11-26)13-2-4-16(5-3-13)24-20-22-12-17(18(21)27)19(25-20)23-15-6-7-15/h2-5,8,12,15H,6-7,9-11H2,1H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyNNYCNNXZUPOPRL-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.94
Rot. Bonds7

About 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide

4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 58014908) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID58014908
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)N1CC=C(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
InChIInChI=1S/C20H24N6O3S/c1-30(28,29)26-10-8-14(9-11-26)13-2-4-16(5-3-13)24-20-22-12-17(18(21)27)19(25-20)23-15-6-7-15/h2-5,8,12,15H,6-7,9-11H2,1H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyNNYCNNXZUPOPRL-UHFFFAOYSA-N
XLogP1.94
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide (CID 58014908) is 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide is CS(=O)(=O)N1CC=C(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.
What is the InChIKey of 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is NNYCNNXZUPOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-30(28,29)26-10-8-14(9-11-26)13-2-4-16(5-3-13)24-20-22-12-17(18(21)27)19(25-20)23-15-6-7-15/h2-5,8,12,15H,6-7,9-11H2,1H3,(H2,21,27)(H2,22,23,24,25).
What are the key properties of 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).