6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C28H28N8O3 — CID 167318760

IUPAC6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCO[C@]5(CCOC5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C28H28N8O3/c1-18-11-19(3-6-24(18)39-20-4-5-23-21(12-20)32-17-35(23)2)33-26-25-22(30-16-31-26)13-29-27(34-25)36-8-10-38-28(14-36)7-9-37-15-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,30,31,33)/t28-/m1/s1
InChIKeyYJKFJYGVJNFNSQ-MUUNZHRXSA-N
MW524.59 g/mol
LogP4.15
Rot. Bonds5

About 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318760) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318760
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCO[C@]5(CCOC5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C28H28N8O3/c1-18-11-19(3-6-24(18)39-20-4-5-23-21(12-20)32-17-35(23)2)33-26-25-22(30-16-31-26)13-29-27(34-25)36-8-10-38-28(14-36)7-9-37-15-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,30,31,33)/t28-/m1/s1
InChIKeyYJKFJYGVJNFNSQ-MUUNZHRXSA-N
XLogP4.15
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927906
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
CID 166927670
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
6-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 162429093
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661
2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
CID 167318902

Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318760) is 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCO[C@]5(CCOC5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is YJKFJYGVJNFNSQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-18-11-19(3-6-24(18)39-20-4-5-23-21(12-20)32-17-35(23)2)33-26-25-22(30-16-31-26)13-29-27(34-25)36-8-10-38-28(14-36)7-9-37-15-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,30,31,33)/t28-/m1/s1.
What are the key properties of 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).