3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide

C33H36FN5O3S — CID 69316547

IUPAC3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide
SMILESNC(CC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H36FN5O3S/c34-24-18-28-31(36-20-24)38(27-14-16-43-17-15-27)33(42)39(32(28)41)26-12-10-25(11-13-26)37-30(40)19-29(35)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-9,18,20,25-27,29H,10-17,19,35H2,(H,37,40)
InChIKeyBKKGFDLLMNYMPU-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.12
Rot. Bonds7

About 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide

3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide (PubChem CID 69316547) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide
PubChem CID69316547
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide
SMILESNC(CC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H36FN5O3S/c34-24-18-28-31(36-20-24)38(27-14-16-43-17-15-27)33(42)39(32(28)41)26-12-10-25(11-13-26)37-30(40)19-29(35)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-9,18,20,25-27,29H,10-17,19,35H2,(H,37,40)
InChIKeyBKKGFDLLMNYMPU-UHFFFAOYSA-N
XLogP5.12
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide?
The IUPAC name of 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide (CID 69316547) is 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide?
The canonical SMILES for 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide is NC(CC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide?
The InChIKey is BKKGFDLLMNYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c34-24-18-28-31(36-20-24)38(27-14-16-43-17-15-27)33(42)39(32(28)41)26-12-10-25(11-13-26)37-30(40)19-29(35)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-9,18,20,25-27,29H,10-17,19,35H2,(H,37,40).
What are the key properties of 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide?
3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide has a molecular weight of 601.75 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 69316547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).