6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide

C27H36FN7O3S — CID 143720414

IUPAC6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESNCC1CCC2NC(C(=O)NC3CCC(n4c(=O)c5cc(F)cnc5n(C5CCSCC5)c4=O)CC3)=CN2C1
InChIInChI=1S/C27H36FN7O3S/c28-17-11-21-24(30-13-17)34(20-7-9-39-10-8-20)27(38)35(26(21)37)19-4-2-18(3-5-19)31-25(36)22-15-33-14-16(12-29)1-6-23(33)32-22/h11,13,15-16,18-20,23,32H,1-10,12,14,29H2,(H,31,36)
InChIKeyAWBJYZUAZYKRNV-UHFFFAOYSA-N
MW557.70 g/mol
LogP1.81
Rot. Bonds5

About 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide

6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 143720414) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID143720414
Molecular FormulaC27H36FN7O3S
Molecular Weight557.70 g/mol
Exact Mass557.26
IUPAC Name6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESNCC1CCC2NC(C(=O)NC3CCC(n4c(=O)c5cc(F)cnc5n(C5CCSCC5)c4=O)CC3)=CN2C1
InChIInChI=1S/C27H36FN7O3S/c28-17-11-21-24(30-13-17)34(20-7-9-39-10-8-20)27(38)35(26(21)37)19-4-2-18(3-5-19)31-25(36)22-15-33-14-16(12-29)1-6-23(33)32-22/h11,13,15-16,18-20,23,32H,1-10,12,14,29H2,(H,31,36)
InChIKeyAWBJYZUAZYKRNV-UHFFFAOYSA-N
XLogP1.81
TPSA127.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide (CID 143720414) is 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide is NCC1CCC2NC(C(=O)NC3CCC(n4c(=O)c5cc(F)cnc5n(C5CCSCC5)c4=O)CC3)=CN2C1.
What is the InChIKey of 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is AWBJYZUAZYKRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c28-17-11-21-24(30-13-17)34(20-7-9-39-10-8-20)27(38)35(26(21)37)19-4-2-18(3-5-19)31-25(36)22-15-33-14-16(12-29)1-6-23(33)32-22/h11,13,15-16,18-20,23,32H,1-10,12,14,29H2,(H,31,36).
What are the key properties of 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide?
6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 143720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).