2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C34H30FN7O2S — CID 70934047

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1
InChIInChI=1S/C34H30FN7O2S/c35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41/h3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39)
InChIKeyWWBSCYZBMYFKFS-UHFFFAOYSA-N
MW619.73 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934047) has the molecular formula C34H30FN7O2S and a molecular weight of 619.73 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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934047
Molecular FormulaC34H30FN7O2S
Molecular Weight619.73 g/mol
Exact Mass619.22
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1
InChIInChI=1S/C34H30FN7O2S/c35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41/h3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39)
InChIKeyWWBSCYZBMYFKFS-UHFFFAOYSA-N
XLogP6.39
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934047) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WWBSCYZBMYFKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O2S/c35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41/h3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39).
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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 619.73 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).