4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

C25H23FN8 — CID 90066310

IUPAC4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C25H23FN8/c1-28-19-8-13(26)7-14-21-24(33-23(14)19)31-20(32-25(21)34-10-15-16(11-34)22(15)27)6-12-5-18-17(30-9-12)3-2-4-29-18/h2-5,7-9,15-16,22,28H,6,10-11,27H2,1H3,(H,31,32,33)
InChIKeyQUZKEVQTRJQDNQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.22
Rot. Bonds4

About 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066310) has the molecular formula C25H23FN8 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066310
Molecular FormulaC25H23FN8
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C25H23FN8/c1-28-19-8-13(26)7-14-21-24(33-23(14)19)31-20(32-25(21)34-10-15-16(11-34)22(15)27)6-12-5-18-17(30-9-12)3-2-4-29-18/h2-5,7-9,15-16,22,28H,6,10-11,27H2,1H3,(H,31,32,33)
InChIKeyQUZKEVQTRJQDNQ-UHFFFAOYSA-N
XLogP3.22
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 90066310) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is QUZKEVQTRJQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8/c1-28-19-8-13(26)7-14-21-24(33-23(14)19)31-20(32-25(21)34-10-15-16(11-34)22(15)27)6-12-5-18-17(30-9-12)3-2-4-29-18/h2-5,7-9,15-16,22,28H,6,10-11,27H2,1H3,(H,31,32,33).
What are the key properties of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 454.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).