6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C26H23ClN8O2 — CID 167318881

IUPAC6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@@H]7COC[C@H]76)nc45)cc3Cl)ccc21
InChIInChI=1S/C26H23ClN8O2/c1-34-14-31-19-9-17(3-4-21(19)34)37-23-5-2-16(8-18(23)27)32-25-24-20(29-13-30-25)10-28-26(33-24)35-7-6-15-11-36-12-22(15)35/h2-5,8-10,13-15,22H,6-7,11-12H2,1H3,(H,29,30,32)/t15-,22-/m1/s1
InChIKeyPDETXEWADGJANZ-IVZQSRNASA-N
MW514.98 g/mol
LogP4.72
Rot. Bonds5

About 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318881) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318881
Molecular FormulaC26H23ClN8O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@@H]7COC[C@H]76)nc45)cc3Cl)ccc21
InChIInChI=1S/C26H23ClN8O2/c1-34-14-31-19-9-17(3-4-21(19)34)37-23-5-2-16(8-18(23)27)32-25-24-20(29-13-30-25)10-28-26(33-24)35-7-6-15-11-36-12-22(15)35/h2-5,8-10,13-15,22H,6-7,11-12H2,1H3,(H,29,30,32)/t15-,22-/m1/s1
InChIKeyPDETXEWADGJANZ-IVZQSRNASA-N
XLogP4.72
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]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

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
CID 11751635
[3-Chloro-4-(pyrazin-2-ylmethoxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10162630
2-(4-{[3-chloro-4-(1H-indol-4-yloxy)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethanol
CID 25025888
2-[4-[3-Chloro-4-(1-methylindazol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 57415537
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
US11834453, Example 445
CID 167318602
US11834453, Example 146
CID 167318615
US11834453, Example 87
CID 167318627
US11834453, Example 454
CID 167318632
US11834453, Example 484
CID 167318703

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318881) is 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@@H]7COC[C@H]76)nc45)cc3Cl)ccc21.
What is the InChIKey of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is PDETXEWADGJANZ-IVZQSRNASA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-34-14-31-19-9-17(3-4-21(19)34)37-23-5-2-16(8-18(23)27)32-25-24-20(29-13-30-25)10-28-26(33-24)35-7-6-15-11-36-12-22(15)35/h2-5,8-10,13-15,22H,6-7,11-12H2,1H3,(H,29,30,32)/t15-,22-/m1/s1.
What are the key properties of 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 514.98 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).