2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

C27H29FN6OS — CID 164928342

About 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one

2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 164928342) has the molecular formula C27H29FN6OS and a molecular weight of 504.64 g/mol. Its IUPAC name is 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

• Compound Name: 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 164928342
• Molecular Formula: C27H29FN6OS
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: C/C=C/CN1CCC(c2ccc(Nc3ncc(F)c(-c4sc5c(c4C)C(=O)N(C)C54CC4)n3)nc2)C1
• InChI: InChI=1S/C27H29FN6OS/c1-4-5-11-34-12-8-18(15-34)17-6-7-20(29-13-17)31-26-30-14-19(28)22(32-26)23-16(2)21-24(36-23)27(9-10-27)33(3)25(21)35/h4-7,13-14,18H,8-12,15H2,1-3H3,(H,29,30,31,32)/b5-4+
• InChIKey: JWEVNXZDGPXZAB-SNAWJCMRSA-N
• XLogP: 5.23
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The IUPAC name of 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one (CID 164928342) is 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one.

What is the SMILES notation for 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The canonical SMILES for 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is C/C=C/CN1CCC(c2ccc(Nc3ncc(F)c(-c4sc5c(c4C)C(=O)N(C)C54CC4)n3)nc2)C1.

What is the InChIKey of 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

The InChIKey is JWEVNXZDGPXZAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H29FN6OS/c1-4-5-11-34-12-8-18(15-34)17-6-7-20(29-13-17)31-26-30-14-19(28)22(32-26)23-16(2)21-24(36-23)27(9-10-27)33(3)25(21)35/h4-7,13-14,18H,8-12,15H2,1-3H3,(H,29,30,31,32)/b5-4+.

What are the key properties of 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one?

2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 504.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 164928342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).