5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one

C21H28N6O2 — CID 129071745

IUPAC5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1cc(Nc2ncnc(N)c2OCCCN)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C21H28N6O2/c1-13-10-14(26-19-17(29-9-5-8-22)18(23)24-12-25-19)11-15-16(13)20(28)27-21(15)6-3-2-4-7-21/h10-12H,2-9,22H2,1H3,(H,27,28)(H3,23,24,25,26)
InChIKeyIJONOPZMFPSMIU-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.74
Rot. Bonds6

About 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one

5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one (PubChem CID 129071745) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
PubChem CID129071745
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1cc(Nc2ncnc(N)c2OCCCN)cc2c1C(=O)NC21CCCCC1
InChIInChI=1S/C21H28N6O2/c1-13-10-14(26-19-17(29-9-5-8-22)18(23)24-12-25-19)11-15-16(13)20(28)27-21(15)6-3-2-4-7-21/h10-12H,2-9,22H2,1H3,(H,27,28)(H3,23,24,25,26)
InChIKeyIJONOPZMFPSMIU-UHFFFAOYSA-N
XLogP2.74
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071309
tert-butyl N-[5-ethoxy-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129071492
2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-5-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071322
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 129071350
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071304
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
5-[[6-amino-5-(2-aminoethoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-amino-6-chloropyrimidin-5-ol;5-amino-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;azane;tert-butyl N-[2-(4-amino-6-chloropyrimidin-5-yl)oxyethyl]carbamate;tert-butyl N-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-chloropyrimidin-5-yl]oxyethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl 4-bromobutanoate;oxolane
CID 158365413
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
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
4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 150763425
6'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-methyl-3'-oxospiro[cyclohexane-1,1'-isoindole]-4'-carbonitrile
CID 138646105

Frequently Asked Questions

What is the IUPAC name of 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The IUPAC name of 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one (CID 129071745) is 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The canonical SMILES for 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one is Cc1cc(Nc2ncnc(N)c2OCCCN)cc2c1C(=O)NC21CCCCC1.
What is the InChIKey of 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The InChIKey is IJONOPZMFPSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-13-10-14(26-19-17(29-9-5-8-22)18(23)24-12-25-19)11-15-16(13)20(28)27-21(15)6-3-2-4-7-21/h10-12H,2-9,22H2,1H3,(H,27,28)(H3,23,24,25,26).
What are the key properties of 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one?
5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-amino-5-(3-aminopropoxy)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 129071745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).