4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C25H24N8O2S — CID 171818672

IUPAC4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(C(C)C)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C25H24N8O2S/c1-14(2)33-13-15(11-28-33)29-25-27-12-17(22(26)34)23(32-25)30-19-9-6-7-16(21(19)35-3)24-31-18-8-4-5-10-20(18)36-24/h4-14H,1-3H3,(H2,26,34)(H2,27,29,30,32)
InChIKeyMCHGAUMOHPKDST-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.13
Rot. Bonds8

About 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 171818672) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID171818672
Molecular FormulaC25H24N8O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(Nc3cnn(C(C)C)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C25H24N8O2S/c1-14(2)33-13-15(11-28-33)29-25-27-12-17(22(26)34)23(32-25)30-19-9-6-7-16(21(19)35-3)24-31-18-8-4-5-10-20(18)36-24/h4-14H,1-3H3,(H2,26,34)(H2,27,29,30,32)
InChIKeyMCHGAUMOHPKDST-UHFFFAOYSA-N
XLogP5.13
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 171818672) is 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is COc1c(Nc2nc(Nc3cnn(C(C)C)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2s1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is MCHGAUMOHPKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-14(2)33-13-15(11-28-33)29-25-27-12-17(22(26)34)23(32-25)30-19-9-6-7-16(21(19)35-3)24-31-18-8-4-5-10-20(18)36-24/h4-14H,1-3H3,(H2,26,34)(H2,27,29,30,32).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171818672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).