1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C31H30F6N10O — CID 171090914

IUPAC1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)n4cc(C(F)(F)F)nc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F6N10O/c1-44-8-10-45(11-9-44)13-17-2-3-18(12-21(17)30(32,33)34)41-29(48)42-22-6-7-23(47-15-24(31(35,36)37)43-27(22)47)20-14-46(19-4-5-19)28-25(20)26(38)39-16-40-28/h2-3,6-7,12,14-16,19H,4-5,8-11,13H2,1H3,(H2,38,39,40)(H2,41,42,48)
InChIKeyGFVGLNQDMYQDBQ-UHFFFAOYSA-N
MW672.64 g/mol
LogP6.09
Rot. Bonds6

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090914) has the molecular formula C31H30F6N10O and a molecular weight of 672.64 g/mol. Its IUPAC name is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171090914
Molecular FormulaC31H30F6N10O
Molecular Weight672.64 g/mol
Exact Mass672.25
IUPAC Name1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)n4cc(C(F)(F)F)nc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F6N10O/c1-44-8-10-45(11-9-44)13-17-2-3-18(12-21(17)30(32,33)34)41-29(48)42-22-6-7-23(47-15-24(31(35,36)37)43-27(22)47)20-14-46(19-4-5-19)28-25(20)26(38)39-16-40-28/h2-3,6-7,12,14-16,19H,4-5,8-11,13H2,1H3,(H2,38,39,40)(H2,41,42,48)
InChIKeyGFVGLNQDMYQDBQ-UHFFFAOYSA-N
XLogP6.09
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)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-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090914) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)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-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)n4cc(C(F)(F)F)nc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is GFVGLNQDMYQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N10O/c1-44-8-10-45(11-9-44)13-17-2-3-18(12-21(17)30(32,33)34)41-29(48)42-22-6-7-23(47-15-24(31(35,36)37)43-27(22)47)20-14-46(19-4-5-19)28-25(20)26(38)39-16-40-28/h2-3,6-7,12,14-16,19H,4-5,8-11,13H2,1H3,(H2,38,39,40)(H2,41,42,48).
What are the key properties of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 672.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).