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

C23H27N5O2 — CID 129071779

IUPACN-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2ncnc(NC(=O)C3CC3)c2C)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C23H27N5O2/c1-13-10-16(11-17-18(13)22(30)28-23(17)8-4-3-5-9-23)26-19-14(2)20(25-12-24-19)27-21(29)15-6-7-15/h10-12,15H,3-9H2,1-2H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyHBEXLQGYHZMASK-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.09
Rot. Bonds4

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

N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071779) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071779
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2ncnc(NC(=O)C3CC3)c2C)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C23H27N5O2/c1-13-10-16(11-17-18(13)22(30)28-23(17)8-4-3-5-9-23)26-19-14(2)20(25-12-24-19)27-21(29)15-6-7-15/h10-12,15H,3-9H2,1-2H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyHBEXLQGYHZMASK-UHFFFAOYSA-N
XLogP4.09
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129071779) is N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Nc2ncnc(NC(=O)C3CC3)c2C)cc2c1C(=O)NC21CCCCC1.
What is the InChIKey of N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is HBEXLQGYHZMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-13-10-16(11-17-18(13)22(30)28-23(17)8-4-3-5-9-23)26-19-14(2)20(25-12-24-19)27-21(29)15-6-7-15/h10-12,15H,3-9H2,1-2H3,(H,28,30)(H2,24,25,26,27,29).
What are the key properties of N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).