1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea

C27H29Cl2N7O — CID 59151932

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2N(C)c2ccnc(Cl)n2)cc1
InChIInChI=1S/C27H29Cl2N7O/c1-17-6-9-20(10-7-17)36-24(15-22(34-36)27(2,3)4)33-26(37)31-16-18-14-19(28)8-11-21(18)35(5)23-12-13-30-25(29)32-23/h6-15H,16H2,1-5H3,(H2,31,33,37)
InChIKeyGXWWNLUBWAVHCT-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.66
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea (PubChem CID 59151932) has the molecular formula C27H29Cl2N7O and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
PubChem CID59151932
Molecular FormulaC27H29Cl2N7O
Molecular Weight538.48 g/mol
Exact Mass537.18
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2N(C)c2ccnc(Cl)n2)cc1
InChIInChI=1S/C27H29Cl2N7O/c1-17-6-9-20(10-7-17)36-24(15-22(34-36)27(2,3)4)33-26(37)31-16-18-14-19(28)8-11-21(18)35(5)23-12-13-30-25(29)32-23/h6-15H,16H2,1-5H3,(H2,31,33,37)
InChIKeyGXWWNLUBWAVHCT-UHFFFAOYSA-N
XLogP6.66
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
CID 59151802
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]-methylamino]acetamide
CID 42734729
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dichloro-N-methylbenzamide
CID 42734752
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea (CID 59151932) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(Cl)ccc2N(C)c2ccnc(Cl)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea?
The InChIKey is GXWWNLUBWAVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O/c1-17-6-9-20(10-7-17)36-24(15-22(34-36)27(2,3)4)33-26(37)31-16-18-14-19(28)8-11-21(18)35(5)23-12-13-30-25(29)32-23/h6-15H,16H2,1-5H3,(H2,31,33,37).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea has a molecular weight of 538.48 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea is sourced from PubChem (CID 59151932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).