4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C33H37F3N6O2 — CID 167468793

IUPAC4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC[C@@H](N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H37F3N6O2/c1-2-23-26(35)8-7-19-12-22(43)13-24(27(19)23)29-28(36)30-25(15-38-29)31(41-10-4-3-6-21(37)17-41)40-32(39-30)44-18-33-9-5-11-42(33)16-20(34)14-33/h7-8,12-13,15,20-21,43H,2-6,9-11,14,16-18,37H2,1H3/t20-,21-,33+/m1/s1
InChIKeyFONWKBNGZZJMLF-DIMBFDALSA-N
MW606.69 g/mol
LogP5.66
Rot. Bonds6

About 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 167468793) has the molecular formula C33H37F3N6O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID167468793
Molecular FormulaC33H37F3N6O2
Molecular Weight606.69 g/mol
Exact Mass606.29
IUPAC Name4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC[C@@H](N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H37F3N6O2/c1-2-23-26(35)8-7-19-12-22(43)13-24(27(19)23)29-28(36)30-25(15-38-29)31(41-10-4-3-6-21(37)17-41)40-32(39-30)44-18-33-9-5-11-42(33)16-20(34)14-33/h7-8,12-13,15,20-21,43H,2-6,9-11,14,16-18,37H2,1H3/t20-,21-,33+/m1/s1
InChIKeyFONWKBNGZZJMLF-DIMBFDALSA-N
XLogP5.66
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol 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 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 167468793) is 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC[C@@H](N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is FONWKBNGZZJMLF-DIMBFDALSA-N. The full InChI is InChI=1S/C33H37F3N6O2/c1-2-23-26(35)8-7-19-12-22(43)13-24(27(19)23)29-28(36)30-25(15-38-29)31(41-10-4-3-6-21(37)17-41)40-32(39-30)44-18-33-9-5-11-42(33)16-20(34)14-33/h7-8,12-13,15,20-21,43H,2-6,9-11,14,16-18,37H2,1H3/t20-,21-,33+/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 606.69 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167468793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).