1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea

C31H34ClN7O5 — CID 175064208

IUPAC1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4cccc(OC)c4N4CCOCC4)n3)c(OC)c2)c1
InChIInChI=1S/C31H34ClN7O5/c1-41-22-7-4-6-20(16-22)18-34-31(40)35-21-10-11-24(27(17-21)43-3)37-30-33-19-23(32)29(38-30)36-25-8-5-9-26(42-2)28(25)39-12-14-44-15-13-39/h4-11,16-17,19H,12-15,18H2,1-3H3,(H2,34,35,40)(H2,33,36,37,38)
InChIKeyDQQIKWYLJASIGV-UHFFFAOYSA-N
MW620.11 g/mol
LogP5.80
Rot. Bonds11

About 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea

1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 175064208) has the molecular formula C31H34ClN7O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID175064208
Molecular FormulaC31H34ClN7O5
Molecular Weight620.11 g/mol
Exact Mass619.23
IUPAC Name1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4cccc(OC)c4N4CCOCC4)n3)c(OC)c2)c1
InChIInChI=1S/C31H34ClN7O5/c1-41-22-7-4-6-20(16-22)18-34-31(40)35-21-10-11-24(27(17-21)43-3)37-30-33-19-23(32)29(38-30)36-25-8-5-9-26(42-2)28(25)39-12-14-44-15-13-39/h4-11,16-17,19H,12-15,18H2,1-3H3,(H2,34,35,40)(H2,33,36,37,38)
InChIKeyDQQIKWYLJASIGV-UHFFFAOYSA-N
XLogP5.80
TPSA131.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.11
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 175062394
1-[4-[[5-chloro-4-(4-methylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155529028
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
1-(3,4-dichlorophenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60590463
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)-2-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 131729546
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 175064208) is 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4cccc(OC)c4N4CCOCC4)n3)c(OC)c2)c1.
What is the InChIKey of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is DQQIKWYLJASIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5/c1-41-22-7-4-6-20(16-22)18-34-31(40)35-21-10-11-24(27(17-21)43-3)37-30-33-19-23(32)29(38-30)36-25-8-5-9-26(42-2)28(25)39-12-14-44-15-13-39/h4-11,16-17,19H,12-15,18H2,1-3H3,(H2,34,35,40)(H2,33,36,37,38).
What are the key properties of 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 620.11 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 175064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).