4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one

C35H38FN7O3 — CID 174252403

IUPAC4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCc1c(C)ccc2cc(O)cc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5N)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C35H38FN7O3/c1-4-23-19(2)9-10-21-16-22(44)17-25(26(21)23)29-28(36)30-27(33(45)40-29)32(39-20(3)24-8-5-13-38-31(24)37)42-34(41-30)46-18-35-11-6-14-43(35)15-7-12-35/h5,8-10,13,16-17,20,44H,4,6-7,11-12,14-15,18H2,1-3H3,(H2,37,38)(H,40,45)(H,39,41,42)
InChIKeyWZJPUGUDLRAVEC-UHFFFAOYSA-N
MW623.73 g/mol
LogP6.01
Rot. Bonds8

About 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one

4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 174252403) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 g/mol. Its IUPAC name is 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID174252403
Molecular FormulaC35H38FN7O3
Molecular Weight623.73 g/mol
Exact Mass623.30
IUPAC Name4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCc1c(C)ccc2cc(O)cc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5N)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C35H38FN7O3/c1-4-23-19(2)9-10-21-16-22(44)17-25(26(21)23)29-28(36)30-27(33(45)40-29)32(39-20(3)24-8-5-13-38-31(24)37)42-34(41-30)46-18-35-11-6-14-43(35)15-7-12-35/h5,8-10,13,16-17,20,44H,4,6-7,11-12,14-15,18H2,1-3H3,(H2,37,38)(H,40,45)(H,39,41,42)
InChIKeyWZJPUGUDLRAVEC-UHFFFAOYSA-N
XLogP6.01
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174251575
4-[1-(2-amino-3-pyridinyl)ethylamino]-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174251643
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174252357
4-[(11S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171525514
4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171619493
4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171619479
5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol;fluoromethane
CID 170726576
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974616
tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate
CID 175629514
4-amino-N'-[1-(2-amino-3-pyridinyl)ethyl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-fluoro-2-oxo-1H-pyridine-3-carboximidamide
CID 174252789
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 169182342

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 174252403) is 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one is CCc1c(C)ccc2cc(O)cc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5N)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is WZJPUGUDLRAVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-4-23-19(2)9-10-21-16-22(44)17-25(26(21)23)29-28(36)30-27(33(45)40-29)32(39-20(3)24-8-5-13-38-31(24)37)42-34(41-30)46-18-35-11-6-14-43(35)15-7-12-35/h5,8-10,13,16-17,20,44H,4,6-7,11-12,14-15,18H2,1-3H3,(H2,37,38)(H,40,45)(H,39,41,42).
What are the key properties of 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one?
4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 623.73 g/mol, XLogP of 6.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 174252403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).