N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine

C34H45F2N7OS — CID 164535021

IUPACN-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine
SMILESC/C=C(/c1ncc2c(N3CCCC(CN)(NS)C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(F)cccc1CCCC
InChIInChI=1S/C34H45F2N7OS/c1-3-5-10-23-11-6-12-26(35)27(23)24(4-2)29-28(36)30-25(19-38-29)31(42-16-7-13-33(20-37,21-42)41-45)40-32(39-30)44-22-34-14-8-17-43(34)18-9-15-34/h4,6,11-12,19,41,45H,3,5,7-10,13-18,20-22,37H2,1-2H3/b24-4+
InChIKeyHDCYBZRSNDPPKM-FZZGJVLGSA-N
MW637.85 g/mol
LogP5.84
Rot. Bonds11

About N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine

N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine (PubChem CID 164535021) has the molecular formula C34H45F2N7OS and a molecular weight of 637.85 g/mol. Its IUPAC name is N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine
PubChem CID164535021
Molecular FormulaC34H45F2N7OS
Molecular Weight637.85 g/mol
Exact Mass637.34
IUPAC NameN-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine
SMILESC/C=C(/c1ncc2c(N3CCCC(CN)(NS)C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(F)cccc1CCCC
InChIInChI=1S/C34H45F2N7OS/c1-3-5-10-23-11-6-12-26(35)27(23)24(4-2)29-28(36)30-25(19-38-29)31(42-16-7-13-33(20-37,21-42)41-45)40-32(39-30)44-22-34-14-8-17-43(34)18-9-15-34/h4,6,11-12,19,41,45H,3,5,7-10,13-18,20-22,37H2,1-2H3/b24-4+
InChIKeyHDCYBZRSNDPPKM-FZZGJVLGSA-N
XLogP5.84
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine?
The IUPAC name of N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine (CID 164535021) is N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine.
What is the SMILES notation for N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine?
The canonical SMILES for N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine is C/C=C(/c1ncc2c(N3CCCC(CN)(NS)C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(F)cccc1CCCC.
What is the InChIKey of N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine?
The InChIKey is HDCYBZRSNDPPKM-FZZGJVLGSA-N. The full InChI is InChI=1S/C34H45F2N7OS/c1-3-5-10-23-11-6-12-26(35)27(23)24(4-2)29-28(36)30-25(19-38-29)31(42-16-7-13-33(20-37,21-42)41-45)40-32(39-30)44-22-34-14-8-17-43(34)18-9-15-34/h4,6,11-12,19,41,45H,3,5,7-10,13-18,20-22,37H2,1-2H3/b24-4+.
What are the key properties of N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine?
N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine has a molecular weight of 637.85 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-1-[7-[(E)-1-(2-butyl-6-fluorophenyl)prop-1-enyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]thiohydroxylamine is sourced from PubChem (CID 164535021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).