1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H17Cl2F3N8O — CID 89434624

IUPAC1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(Cl)c(Nc2ccn[nH]2)n1
InChIInChI=1S/C22H17Cl2F3N8O/c1-11-2-3-13(31-21(36)30-12-4-5-15(23)14(8-12)22(25,26)27)9-17(11)32-20-28-10-16(24)19(34-20)33-18-6-7-29-35-18/h2-10H,1H3,(H2,30,31,36)(H3,28,29,32,33,34,35)
InChIKeyIEGABKWFLYBMAU-UHFFFAOYSA-N
MW537.33 g/mol
LogP6.96
Rot. Bonds6

About 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 89434624) has the molecular formula C22H17Cl2F3N8O and a molecular weight of 537.33 g/mol. Its IUPAC name is 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID89434624
Molecular FormulaC22H17Cl2F3N8O
Molecular Weight537.33 g/mol
Exact Mass536.09
IUPAC Name1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(Cl)c(Nc2ccn[nH]2)n1
InChIInChI=1S/C22H17Cl2F3N8O/c1-11-2-3-13(31-21(36)30-12-4-5-15(23)14(8-12)22(25,26)27)9-17(11)32-20-28-10-16(24)19(34-20)33-18-6-7-29-35-18/h2-10H,1H3,(H2,30,31,36)(H3,28,29,32,33,34,35)
InChIKeyIEGABKWFLYBMAU-UHFFFAOYSA-N
XLogP6.96
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.33
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 89434624) is 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(Cl)c(Nc2ccn[nH]2)n1.
What is the InChIKey of 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IEGABKWFLYBMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N8O/c1-11-2-3-13(31-21(36)30-12-4-5-15(23)14(8-12)22(25,26)27)9-17(11)32-20-28-10-16(24)19(34-20)33-18-6-7-29-35-18/h2-10H,1H3,(H2,30,31,36)(H3,28,29,32,33,34,35).
What are the key properties of 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 537.33 g/mol, XLogP of 6.96, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 89434624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).