2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C28H34FN5OS — CID 164540268

IUPAC2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESC/C=C(\C=C/C(Nc1ncc(F)c(-c2sc3c(c2C)C(=O)N(C)C32CC2)n1)=C(C)CC)C1CCNC1
InChIInChI=1S/C28H34FN5OS/c1-6-16(3)21(9-8-18(7-2)19-10-13-30-14-19)32-27-31-15-20(29)23(33-27)24-17(4)22-25(36-24)28(11-12-28)34(5)26(22)35/h7-9,15,19,30H,6,10-14H2,1-5H3,(H,31,32,33)/b9-8-,18-7+,21-16?
InChIKeyFJKBZDDAZKTDQP-VJTNKVPVSA-N
MW507.68 g/mol
LogP5.94
Rot. Bonds7

About 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 164540268) has the molecular formula C28H34FN5OS and a molecular weight of 507.68 g/mol. Its IUPAC name is 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID164540268
Molecular FormulaC28H34FN5OS
Molecular Weight507.68 g/mol
Exact Mass507.25
IUPAC Name2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESC/C=C(\C=C/C(Nc1ncc(F)c(-c2sc3c(c2C)C(=O)N(C)C32CC2)n1)=C(C)CC)C1CCNC1
InChIInChI=1S/C28H34FN5OS/c1-6-16(3)21(9-8-18(7-2)19-10-13-30-14-19)32-27-31-15-20(29)23(33-27)24-17(4)22-25(36-24)28(11-12-28)34(5)26(22)35/h7-9,15,19,30H,6,10-14H2,1-5H3,(H,31,32,33)/b9-8-,18-7+,21-16?
InChIKeyFJKBZDDAZKTDQP-VJTNKVPVSA-N
XLogP5.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 164540268) is 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is C/C=C(\C=C/C(Nc1ncc(F)c(-c2sc3c(c2C)C(=O)N(C)C32CC2)n1)=C(C)CC)C1CCNC1.
What is the InChIKey of 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is FJKBZDDAZKTDQP-VJTNKVPVSA-N. The full InChI is InChI=1S/C28H34FN5OS/c1-6-16(3)21(9-8-18(7-2)19-10-13-30-14-19)32-27-31-15-20(29)23(33-27)24-17(4)22-25(36-24)28(11-12-28)34(5)26(22)35/h7-9,15,19,30H,6,10-14H2,1-5H3,(H,31,32,33)/b9-8-,18-7+,21-16?.
What are the key properties of 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?
2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 507.68 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[5-fluoro-2-[[(5Z,7E)-3-methyl-7-pyrrolidin-3-ylnona-3,5,7-trien-4-yl]amino]pyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 164540268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).