4-[4-(3H-benzimidazol-5-ylmethylamino)-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

C35H32F3N7O2 — CID 164534978

IUPAC4-[4-(3H-benzimidazol-5-ylmethylamino)-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(NCc5ccc6nc[nH]c6c5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-23-26(37)6-5-20-11-22(46)12-24(29(20)23)31-30(38)32-25(15-39-31)33(40-14-19-4-7-27-28(10-19)42-18-41-27)44-34(43-32)47-17-35-8-3-9-45(35)16-21(36)13-35/h4-7,10-12,15,18,21,46H,2-3,8-9,13-14,16-17H2,1H3,(H,41,42)(H,40,43,44)/t21-,35+/m1/s1
InChIKeyFYUJNMXPYRCHTF-QGFSVNGOSA-N
MW639.68 g/mol
LogP6.83
Rot. Bonds8

About 4-[4-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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 164534978) has the molecular formula C35H32F3N7O2 and a molecular weight of 639.68 g/mol. Its IUPAC name is 4-[4-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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 CID164534978
Molecular FormulaC35H32F3N7O2
Molecular Weight639.68 g/mol
Exact Mass639.26
IUPAC Name4-[4-(3H-benzimidazol-5-ylmethylamino)-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(NCc5ccc6nc[nH]c6c5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-23-26(37)6-5-20-11-22(46)12-24(29(20)23)31-30(38)32-25(15-39-31)33(40-14-19-4-7-27-28(10-19)42-18-41-27)44-34(43-32)47-17-35-8-3-9-45(35)16-21(36)13-35/h4-7,10-12,15,18,21,46H,2-3,8-9,13-14,16-17H2,1H3,(H,41,42)(H,40,43,44)/t21-,35+/m1/s1
InChIKeyFYUJNMXPYRCHTF-QGFSVNGOSA-N
XLogP6.83
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3H-benzimidazol-5-ylmethylamino)-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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 164534978) is 4-[4-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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(NCc5ccc6nc[nH]c6c5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(3H-benzimidazol-5-ylmethylamino)-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 FYUJNMXPYRCHTF-QGFSVNGOSA-N. The full InChI is InChI=1S/C35H32F3N7O2/c1-2-23-26(37)6-5-20-11-22(46)12-24(29(20)23)31-30(38)32-25(15-39-31)33(40-14-19-4-7-27-28(10-19)42-18-41-27)44-34(43-32)47-17-35-8-3-9-45(35)16-21(36)13-35/h4-7,10-12,15,18,21,46H,2-3,8-9,13-14,16-17H2,1H3,(H,41,42)(H,40,43,44)/t21-,35+/m1/s1.
What are the key properties of 4-[4-(3H-benzimidazol-5-ylmethylamino)-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-(3H-benzimidazol-5-ylmethylamino)-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 639.68 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3H-benzimidazol-5-ylmethylamino)-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 164534978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).