1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C26H28F3N9O — CID 130386737

IUPAC1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N9O/c1-36-7-9-38(10-8-36)14-17-3-5-18(12-20(17)26(27,28)29)33-25(39)34-23-13-22(37(2)35-23)16-4-6-21-19(11-16)24(30)32-15-31-21/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,30,31,32)(H2,33,34,35,39)
InChIKeyLWVLVDNWNNMLBZ-UHFFFAOYSA-N
MW539.57 g/mol
LogP4.02
Rot. Bonds5

About 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 130386737) has the molecular formula C26H28F3N9O and a molecular weight of 539.57 g/mol. Its IUPAC name is 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID130386737
Molecular FormulaC26H28F3N9O
Molecular Weight539.57 g/mol
Exact Mass539.24
IUPAC Name1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H28F3N9O/c1-36-7-9-38(10-8-36)14-17-3-5-18(12-20(17)26(27,28)29)33-25(39)34-23-13-22(37(2)35-23)16-4-6-21-19(11-16)24(30)32-15-31-21/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,30,31,32)(H2,33,34,35,39)
InChIKeyLWVLVDNWNNMLBZ-UHFFFAOYSA-N
XLogP4.02
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 130386737) is 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncnc(N)c5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LWVLVDNWNNMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O/c1-36-7-9-38(10-8-36)14-17-3-5-18(12-20(17)26(27,28)29)33-25(39)34-23-13-22(37(2)35-23)16-4-6-21-19(11-16)24(30)32-15-31-21/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,30,31,32)(H2,33,34,35,39).
What are the key properties of 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 539.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130386737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).