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

C38H39F3N10O2 — CID 171090738

IUPAC1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC(OCc6ccccc6)C5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H39F3N10O2/c1-48-13-15-49(16-14-48)20-25-7-8-26(17-30(25)38(39,40)41)46-37(52)47-31-9-10-32(50-12-11-43-35(31)50)29-21-51(36-33(29)34(42)44-23-45-36)27-18-28(19-27)53-22-24-5-3-2-4-6-24/h2-12,17,21,23,27-28H,13-16,18-20,22H2,1H3,(H2,42,44,45)(H2,46,47,52)
InChIKeyBSHAXDBALFYOKG-UHFFFAOYSA-N
MW724.79 g/mol
LogP6.66
Rot. Bonds9

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

1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090738) has the molecular formula C38H39F3N10O2 and a molecular weight of 724.79 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]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-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171090738
Molecular FormulaC38H39F3N10O2
Molecular Weight724.79 g/mol
Exact Mass724.32
IUPAC Name1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC(OCc6ccccc6)C5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H39F3N10O2/c1-48-13-15-49(16-14-48)20-25-7-8-26(17-30(25)38(39,40)41)46-37(52)47-31-9-10-32(50-12-11-43-35(31)50)29-21-51(36-33(29)34(42)44-23-45-36)27-18-28(19-27)53-22-24-5-3-2-4-6-24/h2-12,17,21,23,27-28H,13-16,18-20,22H2,1H3,(H2,42,44,45)(H2,46,47,52)
InChIKeyBSHAXDBALFYOKG-UHFFFAOYSA-N
XLogP6.66
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-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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Related Compounds

1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090791
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090808
1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171091146
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404311
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404107
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404268
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090802
tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090797
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404241
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404140
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea
CID 165404300
tert-butyl N-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxycarbonylcarbamate
CID 174233200

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-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-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090738) is 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-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-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-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-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]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(C5CC(OCc6ccccc6)C5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BSHAXDBALFYOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N10O2/c1-48-13-15-49(16-14-48)20-25-7-8-26(17-30(25)38(39,40)41)46-37(52)47-31-9-10-32(50-12-11-43-35(31)50)29-21-51(36-33(29)34(42)44-23-45-36)27-18-28(19-27)53-22-24-5-3-2-4-6-24/h2-12,17,21,23,27-28H,13-16,18-20,22H2,1H3,(H2,42,44,45)(H2,46,47,52).
What are the key properties of 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 724.79 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).