7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C28H32F3N7O2 — CID 59596404

IUPAC7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)N3CCCCc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)18-20-5-6-21(17-23(20)28(29,30)31)34-27(39)38-11-3-2-4-19-16-22(7-8-24(19)38)40-25-9-10-33-26(32)35-25/h5-10,16-17H,2-4,11-15,18H2,1H3,(H,34,39)(H2,32,33,35)
InChIKeyCHPNWCSIIBZQGY-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.99
Rot. Bonds5

About 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 59596404) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound Name7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID59596404
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)N3CCCCc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)18-20-5-6-21(17-23(20)28(29,30)31)34-27(39)38-11-3-2-4-19-16-22(7-8-24(19)38)40-25-9-10-33-26(32)35-25/h5-10,16-17H,2-4,11-15,18H2,1H3,(H,34,39)(H2,32,33,35)
InChIKeyCHPNWCSIIBZQGY-UHFFFAOYSA-N
XLogP4.99
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
5-(6-chloropyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide;N,N-diethylethanamine
CID 158191668
methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate
CID 24763375
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
CID 140694667
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596340
N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide
CID 171481562
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide
CID 171481593
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl] N-(2-aminopyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
CID 118899289
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 146174172

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 59596404) is 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)N3CCCCc4cc(Oc5ccnc(N)n5)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is CHPNWCSIIBZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)18-20-5-6-21(17-23(20)28(29,30)31)34-27(39)38-11-3-2-4-19-16-22(7-8-24(19)38)40-25-9-10-33-26(32)35-25/h5-10,16-17H,2-4,11-15,18H2,1H3,(H,34,39)(H2,32,33,35).
What are the key properties of 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 59596404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).