2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C30H33N7OS — CID 90078824

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C30H33N7OS/c1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36/h8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34)
InChIKeySUBGLRKIZMRIFF-UHFFFAOYSA-N
MW539.71 g/mol
LogP4.64
Rot. Bonds5

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90078824) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90078824
Molecular FormulaC30H33N7OS
Molecular Weight539.71 g/mol
Exact Mass539.25
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C30H33N7OS/c1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36/h8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34)
InChIKeySUBGLRKIZMRIFF-UHFFFAOYSA-N
XLogP4.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 90078824) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1sncc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc21.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SUBGLRKIZMRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-20(2)6-7-22-15-23-16-31-30(34-28(23)37(29(22)38)18-24-17-32-39-21(24)3)33-25-8-10-26(11-9-25)36-14-13-35-12-4-5-27(35)19-36/h8-11,15-17,20,27H,4-5,12-14,18-19H2,1-3H3,(H,31,33,34).
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 539.71 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(3-methylbut-1-ynyl)-8-[(5-methyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90078824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).