4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C25H33N9O3 — CID 155138682

IUPAC4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cc(C)c(Nc2nc(Nc3cnn(C4CCCN(C)C4)c3)ncc2C(N)=O)c(OC)c1
InChIInChI=1S/C25H33N9O3/c1-5-27-24(36)16-9-15(2)21(20(10-16)37-4)31-23-19(22(26)35)12-28-25(32-23)30-17-11-29-34(13-17)18-7-6-8-33(3)14-18/h9-13,18H,5-8,14H2,1-4H3,(H2,26,35)(H,27,36)(H2,28,30,31,32)
InChIKeyIUNKUNVCIOEQLG-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.59
Rot. Bonds9

About 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155138682) has the molecular formula C25H33N9O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID155138682
Molecular FormulaC25H33N9O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cc(C)c(Nc2nc(Nc3cnn(C4CCCN(C)C4)c3)ncc2C(N)=O)c(OC)c1
InChIInChI=1S/C25H33N9O3/c1-5-27-24(36)16-9-15(2)21(20(10-16)37-4)31-23-19(22(26)35)12-28-25(32-23)30-17-11-29-34(13-17)18-7-6-8-33(3)14-18/h9-13,18H,5-8,14H2,1-4H3,(H2,26,35)(H,27,36)(H2,28,30,31,32)
InChIKeyIUNKUNVCIOEQLG-UHFFFAOYSA-N
XLogP2.59
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155138682) is 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is CCNC(=O)c1cc(C)c(Nc2nc(Nc3cnn(C4CCCN(C)C4)c3)ncc2C(N)=O)c(OC)c1.
What is the InChIKey of 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is IUNKUNVCIOEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O3/c1-5-27-24(36)16-9-15(2)21(20(10-16)37-4)31-23-19(22(26)35)12-28-25(32-23)30-17-11-29-34(13-17)18-7-6-8-33(3)14-18/h9-13,18H,5-8,14H2,1-4H3,(H2,26,35)(H,27,36)(H2,28,30,31,32).
What are the key properties of 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylcarbamoyl)-2-methoxy-6-methylanilino]-2-[[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).