N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

C25H21ClN8O2 — CID 167318742

IUPACN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6C[C@@H]7C[C@H]6CO7)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H21ClN8O2/c1-33-13-30-19-8-16(3-4-21(19)33)36-22-5-2-14(6-18(22)26)31-24-23-20(28-12-29-24)9-27-25(32-23)34-10-17-7-15(34)11-35-17/h2-6,8-9,12-13,15,17H,7,10-11H2,1H3,(H,28,29,31)/t15-,17-/m0/s1
InChIKeyLDALDLYUOUXZTQ-RDJZCZTQSA-N
MW500.95 g/mol
LogP4.47
Rot. Bonds5

About N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318742) has the molecular formula C25H21ClN8O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318742
Molecular FormulaC25H21ClN8O2
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6C[C@@H]7C[C@H]6CO7)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H21ClN8O2/c1-33-13-30-19-8-16(3-4-21(19)33)36-22-5-2-14(6-18(22)26)31-24-23-20(28-12-29-24)9-27-25(32-23)34-10-17-7-15(34)11-35-17/h2-6,8-9,12-13,15,17H,7,10-11H2,1H3,(H,28,29,31)/t15-,17-/m0/s1
InChIKeyLDALDLYUOUXZTQ-RDJZCZTQSA-N
XLogP4.47
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-{3-[2-Chloro-4-({5-[2-(2-Hydroxyethoxy)ethyl]-5h-Pyrrolo[3,2-D]pyrimidin-4-Yl}amino)phenoxy]phenyl}-3-Cyclohexylurea
CID 59453176
(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
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[3-Chloro-4-(pyrazin-2-ylmethoxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
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4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
N-(3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56849555
2-[4-[3-Chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 56849563
7-methoxy-N-[3-[4-[3-[(7-methoxypyrrolo[1,2-a]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
CID 10348442
1-chloro-N-[3-[4-[3-[(1-chloro-7-methoxypyrrolo[1,2-a]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]-7-methoxypyrrolo[1,2-a]quinoxalin-4-amine
CID 11331289
8-methoxy-N-[3-[4-[3-[(8-methoxypyrrolo[1,2-a]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
CID 11478868
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145964197
N-[(6-chloro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
CID 146254051
US11834453, Example 80
CID 166927919

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318742) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6C[C@@H]7C[C@H]6CO7)nc45)cc3Cl)ccc21.
What is the InChIKey of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is LDALDLYUOUXZTQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H21ClN8O2/c1-33-13-30-19-8-16(3-4-21(19)33)36-22-5-2-14(6-18(22)26)31-24-23-20(28-12-29-24)9-27-25(32-23)34-10-17-7-15(34)11-35-17/h2-6,8-9,12-13,15,17H,7,10-11H2,1H3,(H,28,29,31)/t15-,17-/m0/s1.
What are the key properties of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 500.95 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).