N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

C33H39N5O3 — CID 129071416

IUPACN-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCCc1c(Nc2ncnc(NC(=O)C3CC3)c2C)cc(C)c2c1C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C33H39N5O3/c1-5-25-26(36-29-21(3)30(35-19-34-29)37-31(39)23-11-12-23)17-20(2)27-28(25)33(15-7-6-8-16-33)38(32(27)40)18-22-9-13-24(41-4)14-10-22/h9-10,13-14,17,19,23H,5-8,11-12,15-16,18H2,1-4H3,(H2,34,35,36,37,39)
InChIKeyMRRMMIVFLZSXKQ-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.57
Rot. Bonds8

About N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071416) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071416
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCCc1c(Nc2ncnc(NC(=O)C3CC3)c2C)cc(C)c2c1C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C33H39N5O3/c1-5-25-26(36-29-21(3)30(35-19-34-29)37-31(39)23-11-12-23)17-20(2)27-28(25)33(15-7-6-8-16-33)38(32(27)40)18-22-9-13-24(41-4)14-10-22/h9-10,13-14,17,19,23H,5-8,11-12,15-16,18H2,1-4H3,(H2,34,35,36,37,39)
InChIKeyMRRMMIVFLZSXKQ-UHFFFAOYSA-N
XLogP6.57
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

potassium;bis(5-[(6-amino-5-ethylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);N-(6-amino-5-ethylpyrimidin-4-yl)cyclopropanecarboxamide;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;N-[5-ethyl-6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;N-[5-ethyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 159633453
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 150086928
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride
CID 162252680
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
CID 129087816
[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071411
tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
CID 129071419
N-[6-[(1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl)amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 118598914
N-[5-methoxy-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071337
N-[6-[[1'-(2,2-difluoroethyl)-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 118598643
N-[5-chloro-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071436

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (CID 129071416) is N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is CCc1c(Nc2ncnc(NC(=O)C3CC3)c2C)cc(C)c2c1C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is MRRMMIVFLZSXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-5-25-26(36-29-21(3)30(35-19-34-29)37-31(39)23-11-12-23)17-20(2)27-28(25)33(15-7-6-8-16-33)38(32(27)40)18-22-9-13-24(41-4)14-10-22/h9-10,13-14,17,19,23H,5-8,11-12,15-16,18H2,1-4H3,(H2,34,35,36,37,39).
What are the key properties of N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 553.71 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).