6-(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 166927929

IUPAC6-(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(N6CCC7COCC76)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)
InChIKeyPDETXEWADGJANZ-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.72
Rot. Bonds5

About 6-(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-(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 166927929) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 6-(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-(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 CID166927929
Molecular FormulaC26H23ClN8O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name6-(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(N6CCC7COCC76)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)
InChIKeyPDETXEWADGJANZ-UHFFFAOYSA-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-(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

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Frequently Asked Questions

What is the IUPAC name of 6-(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-(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 166927929) is 6-(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-(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-(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(N6CCC7COCC76)nc45)cc3Cl)ccc21.
What is the InChIKey of 6-(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-UHFFFAOYSA-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).
What are the key properties of 6-(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-(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-(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 166927929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).