4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C24H27N5O3S — CID 58182622

IUPAC4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)CC2=CC(C(C)(C)C)=NC2)s1
InChIInChI=1S/C24H27N5O3S/c1-13(7-17(31)21-15-5-6-20(32)29-22(15)28-12-27-21)23-26-11-18(33-23)16(30)8-14-9-19(25-10-14)24(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,27,28,29,32)/t13-/m0/s1
InChIKeyTYHUMZFHGBIEDV-ZDUSSCGKSA-N
MW465.58 g/mol
LogP4.19
Rot. Bonds7

About 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182622) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182622
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)CC2=CC(C(C)(C)C)=NC2)s1
InChIInChI=1S/C24H27N5O3S/c1-13(7-17(31)21-15-5-6-20(32)29-22(15)28-12-27-21)23-26-11-18(33-23)16(30)8-14-9-19(25-10-14)24(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,27,28,29,32)/t13-/m0/s1
InChIKeyTYHUMZFHGBIEDV-ZDUSSCGKSA-N
XLogP4.19
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182622) is 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)CC2=CC(C(C)(C)C)=NC2)s1.
What is the InChIKey of 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is TYHUMZFHGBIEDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-13(7-17(31)21-15-5-6-20(32)29-22(15)28-12-27-21)23-26-11-18(33-23)16(30)8-14-9-19(25-10-14)24(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,27,28,29,32)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 465.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[5-[2-(5-tert-butyl-2H-pyrrol-3-yl)acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).