1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C38H40F3N11O3 — CID 171090750

IUPAC1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)nn3C2CC2)c(OC)c1
InChIInChI=1S/C38H40F3N11O3/c1-49-14-16-50(17-15-49)21-24-4-6-25(18-28(24)38(39,40)41)46-37(53)47-29-10-11-30(51-13-12-42-35(29)51)33-32-34(44-22-45-36(32)52(48-33)26-7-8-26)43-20-23-5-9-27(54-2)19-31(23)55-3/h4-6,9-13,18-19,22,26H,7-8,14-17,20-21H2,1-3H3,(H,43,44,45)(H2,46,47,53)
InChIKeyNAWROJLCCWWYIG-UHFFFAOYSA-N
MW755.81 g/mol
LogP6.52
Rot. Bonds11

About 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090750) has the molecular formula C38H40F3N11O3 and a molecular weight of 755.81 g/mol. Its IUPAC name is 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171090750
Molecular FormulaC38H40F3N11O3
Molecular Weight755.81 g/mol
Exact Mass755.33
IUPAC Name1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)nn3C2CC2)c(OC)c1
InChIInChI=1S/C38H40F3N11O3/c1-49-14-16-50(17-15-49)21-24-4-6-25(18-28(24)38(39,40)41)46-37(53)47-29-10-11-30(51-13-12-42-35(29)51)33-32-34(44-22-45-36(32)52(48-33)26-7-8-26)43-20-23-5-9-27(54-2)19-31(23)55-3/h4-6,9-13,18-19,22,26H,7-8,14-17,20-21H2,1-3H3,(H,43,44,45)(H2,46,47,53)
InChIKeyNAWROJLCCWWYIG-UHFFFAOYSA-N
XLogP6.52
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090750) is 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)nn3C2CC2)c(OC)c1.
What is the InChIKey of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NAWROJLCCWWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N11O3/c1-49-14-16-50(17-15-49)21-24-4-6-25(18-28(24)38(39,40)41)46-37(53)47-29-10-11-30(51-13-12-42-35(29)51)33-32-34(44-22-45-36(32)52(48-33)26-7-8-26)43-20-23-5-9-27(54-2)19-31(23)55-3/h4-6,9-13,18-19,22,26H,7-8,14-17,20-21H2,1-3H3,(H,43,44,45)(H2,46,47,53).
What are the key properties of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 755.81 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).