1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

C24H26N8O2 — CID 59198137

IUPAC1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4c(C)nn(C)c4C)ccc3C)n2)c1
InChIInChI=1S/C24H26N8O2/c1-14-6-7-18(27-24(33)30-22-15(2)31-32(4)16(22)3)11-21(14)29-23-26-9-8-20(28-23)17-10-19(34-5)13-25-12-17/h6-13H,1-5H3,(H,26,28,29)(H2,27,30,33)
InChIKeyQQQYSUCGGQSDRQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.59
Rot. Bonds6

About 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 59198137) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID59198137
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4c(C)nn(C)c4C)ccc3C)n2)c1
InChIInChI=1S/C24H26N8O2/c1-14-6-7-18(27-24(33)30-22-15(2)31-32(4)16(22)3)11-21(14)29-23-26-9-8-20(28-23)17-10-19(34-5)13-25-12-17/h6-13H,1-5H3,(H,26,28,29)(H2,27,30,33)
InChIKeyQQQYSUCGGQSDRQ-UHFFFAOYSA-N
XLogP4.59
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 59198143
1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 59198114
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59198017
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
5-methoxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-indole-2-carboxamide
CID 59198189
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
2-ethyl-5-methyl-N-[4-methyl-3-[[4-(5-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]pyrazole-3-carboxamide
CID 59198083
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 59198137) is 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is COc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4c(C)nn(C)c4C)ccc3C)n2)c1.
What is the InChIKey of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is QQQYSUCGGQSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-14-6-7-18(27-24(33)30-22-15(2)31-32(4)16(22)3)11-21(14)29-23-26-9-8-20(28-23)17-10-19(34-5)13-25-12-17/h6-13H,1-5H3,(H,26,28,29)(H2,27,30,33).
What are the key properties of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 458.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 59198137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).