N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine

C27H25ClN8O2 — CID 167318538

IUPACN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC7(CCOC7)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C27H25ClN8O2/c1-35-16-32-20-11-18(3-4-22(20)35)38-23-5-2-17(10-19(23)28)33-25-24-21(30-15-31-25)12-29-26(34-24)36-8-6-27(13-36)7-9-37-14-27/h2-5,10-12,15-16H,6-9,13-14H2,1H3,(H,30,31,33)
InChIKeyPVAKYIGVHQFZPL-UHFFFAOYSA-N
MW529.00 g/mol
LogP5.11
Rot. Bonds5

About N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318538) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318538
Molecular FormulaC27H25ClN8O2
Molecular Weight529.00 g/mol
Exact Mass528.18
IUPAC NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC7(CCOC7)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C27H25ClN8O2/c1-35-16-32-20-11-18(3-4-22(20)35)38-23-5-2-17(10-19(23)28)33-25-24-21(30-15-31-25)12-29-26(34-24)36-8-6-27(13-36)7-9-37-14-27/h2-5,10-12,15-16H,6-9,13-14H2,1H3,(H,30,31,33)
InChIKeyPVAKYIGVHQFZPL-UHFFFAOYSA-N
XLogP5.11
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 167318538) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC7(CCOC7)C6)nc45)cc3Cl)ccc21.
What is the InChIKey of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is PVAKYIGVHQFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-35-16-32-20-11-18(3-4-22(20)35)38-23-5-2-17(10-19(23)28)33-25-24-21(30-15-31-25)12-29-26(34-24)36-8-6-27(13-36)7-9-37-14-27/h2-5,10-12,15-16H,6-9,13-14H2,1H3,(H,30,31,33).
What are the key properties of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 529.00 g/mol, XLogP of 5.11, 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-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).