4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H29FN8O — CID 166177429

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCn1cncc1CCNc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C29H29FN8O/c1-37-16-31-12-20(37)8-9-32-29-35-27-24(28(36-29)38-14-18-6-7-19(15-38)34-18)13-33-26(25(27)30)23-11-21(39)10-17-4-2-3-5-22(17)23/h2-5,10-13,16,18-19,34,39H,6-9,14-15H2,1H3,(H,32,35,36)
InChIKeyHCCBXHZIOMCQPZ-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166177429) has the molecular formula C29H29FN8O and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID166177429
Molecular FormulaC29H29FN8O
Molecular Weight524.60 g/mol
Exact Mass524.24
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCn1cncc1CCNc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C29H29FN8O/c1-37-16-31-12-20(37)8-9-32-29-35-27-24(28(36-29)38-14-18-6-7-19(15-38)34-18)13-33-26(25(27)30)23-11-21(39)10-17-4-2-3-5-22(17)23/h2-5,10-13,16,18-19,34,39H,6-9,14-15H2,1H3,(H,32,35,36)
InChIKeyHCCBXHZIOMCQPZ-UHFFFAOYSA-N
XLogP4.02
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166177429) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Cn1cncc1CCNc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is HCCBXHZIOMCQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O/c1-37-16-31-12-20(37)8-9-32-29-35-27-24(28(36-29)38-14-18-6-7-19(15-38)34-18)13-33-26(25(27)30)23-11-21(39)10-17-4-2-3-5-22(17)23/h2-5,10-13,16,18-19,34,39H,6-9,14-15H2,1H3,(H,32,35,36).
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 524.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(3-methylimidazol-4-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166177429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).