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

C22H24ClN5O2 — CID 129071754

IUPACN-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2ncnc(NC(=O)C3CC3)c2Cl)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C22H24ClN5O2/c1-12-9-14(10-15-16(12)21(30)28-22(15)7-3-2-4-8-22)26-18-17(23)19(25-11-24-18)27-20(29)13-5-6-13/h9-11,13H,2-8H2,1H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyQPFFTEMEOVZXGX-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.43
Rot. Bonds4

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

N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071754) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071754
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2ncnc(NC(=O)C3CC3)c2Cl)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C22H24ClN5O2/c1-12-9-14(10-15-16(12)21(30)28-22(15)7-3-2-4-8-22)26-18-17(23)19(25-11-24-18)27-20(29)13-5-6-13/h9-11,13H,2-8H2,1H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyQPFFTEMEOVZXGX-UHFFFAOYSA-N
XLogP4.43
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129071754) is N-[5-chloro-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-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Nc2ncnc(NC(=O)C3CC3)c2Cl)cc2c1C(=O)NC21CCCCC1.
What is the InChIKey of N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is QPFFTEMEOVZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-12-9-14(10-15-16(12)21(30)28-22(15)7-3-2-4-8-22)26-18-17(23)19(25-11-24-18)27-20(29)13-5-6-13/h9-11,13H,2-8H2,1H3,(H,28,30)(H2,24,25,26,27,29).
What are the key properties of N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).