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

C29H33FN6O3S — CID 69315827

IUPAC(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1
InChIInChI=1S/C29H33FN6O3S/c30-18-14-23-26(33-16-18)35(21-9-11-40-12-10-21)29(39)36(28(23)38)20-7-5-19(6-8-20)34-27(37)24(31)13-17-15-32-25-4-2-1-3-22(17)25/h1-4,14-16,19-21,24,32H,5-13,31H2,(H,34,37)/t19?,20?,24-/m0/s1
InChIKeyFCNYHMALVCWLCH-IMQCZEGASA-N
MW564.69 g/mol
LogP3.42
Rot. Bonds6

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

(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 69315827) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide
PubChem CID69315827
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1
InChIInChI=1S/C29H33FN6O3S/c30-18-14-23-26(33-16-18)35(21-9-11-40-12-10-21)29(39)36(28(23)38)20-7-5-19(6-8-20)34-27(37)24(31)13-17-15-32-25-4-2-1-3-22(17)25/h1-4,14-16,19-21,24,32H,5-13,31H2,(H,34,37)/t19?,20?,24-/m0/s1
InChIKeyFCNYHMALVCWLCH-IMQCZEGASA-N
XLogP3.42
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide (CID 69315827) is (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1.
What is the InChIKey of (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is FCNYHMALVCWLCH-IMQCZEGASA-N. The full InChI is InChI=1S/C29H33FN6O3S/c30-18-14-23-26(33-16-18)35(21-9-11-40-12-10-21)29(39)36(28(23)38)20-7-5-19(6-8-20)34-27(37)24(31)13-17-15-32-25-4-2-1-3-22(17)25/h1-4,14-16,19-21,24,32H,5-13,31H2,(H,34,37)/t19?,20?,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 564.69 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 69315827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).