4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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

C32H35F3N6O2 — CID 171767045

IUPAC4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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(N5CCC[C@H]5CN)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H35F3N6O2/c1-2-22-25(34)7-6-18-11-21(42)12-23(26(18)22)28-27(35)29-24(15-37-28)30(41-10-3-5-20(41)14-36)39-31(38-29)43-17-32-8-4-9-40(32)16-19(33)13-32/h6-7,11-12,15,19-20,42H,2-5,8-10,13-14,16-17,36H2,1H3/t19-,20+,32+/m1/s1
InChIKeyBKAMNYOKGDPNBQ-UEKCHLGVSA-N
MW592.67 g/mol
LogP5.27
Rot. Bonds7

About 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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 171767045) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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 CID171767045
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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(N5CCC[C@H]5CN)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H35F3N6O2/c1-2-22-25(34)7-6-18-11-21(42)12-23(26(18)22)28-27(35)29-24(15-37-28)30(41-10-3-5-20(41)14-36)39-31(38-29)43-17-32-8-4-9-40(32)16-19(33)13-32/h6-7,11-12,15,19-20,42H,2-5,8-10,13-14,16-17,36H2,1H3/t19-,20+,32+/m1/s1
InChIKeyBKAMNYOKGDPNBQ-UEKCHLGVSA-N
XLogP5.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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 171767045) is 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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(N5CCC[C@H]5CN)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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 BKAMNYOKGDPNBQ-UEKCHLGVSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-2-22-25(34)7-6-18-11-21(42)12-23(26(18)22)28-27(35)29-24(15-37-28)30(41-10-3-5-20(41)14-36)39-31(38-29)43-17-32-8-4-9-40(32)16-19(33)13-32/h6-7,11-12,15,19-20,42H,2-5,8-10,13-14,16-17,36H2,1H3/t19-,20+,32+/m1/s1.
What are the key properties of 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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-[(2S)-2-(aminomethyl)pyrrolidin-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 592.67 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(aminomethyl)pyrrolidin-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 171767045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).