1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

C32H36ClFN8O3 — CID 122602089

IUPAC1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(OCCN3CCCC3=O)nc2c1F
InChIInChI=1S/C32H36ClFN8O3/c1-20-8-9-24-22(19-35-38-24)27(20)28-23(33)18-21-30(29(28)34)36-32(45-17-16-40-11-5-7-25(40)43)37-31(21)42-14-12-41(13-15-42)26(44)6-4-10-39(2)3/h4,6,8-9,18-19H,5,7,10-17H2,1-3H3,(H,35,38)/b6-4+
InChIKeyWVRKSDUISJCOJH-GQCTYLIASA-N
MW635.14 g/mol
LogP4.04
Rot. Bonds9

About 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122602089) has the molecular formula C32H36ClFN8O3 and a molecular weight of 635.14 g/mol. Its IUPAC name is 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
PubChem CID122602089
Molecular FormulaC32H36ClFN8O3
Molecular Weight635.14 g/mol
Exact Mass634.26
IUPAC Name1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(OCCN3CCCC3=O)nc2c1F
InChIInChI=1S/C32H36ClFN8O3/c1-20-8-9-24-22(19-35-38-24)27(20)28-23(33)18-21-30(29(28)34)36-32(45-17-16-40-11-5-7-25(40)43)37-31(21)42-14-12-41(13-15-42)26(44)6-4-10-39(2)3/h4,6,8-9,18-19H,5,7,10-17H2,1-3H3,(H,35,38)/b6-4+
InChIKeyWVRKSDUISJCOJH-GQCTYLIASA-N
XLogP4.04
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.14
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (CID 122602089) is 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)nc(OCCN3CCCC3=O)nc2c1F.
What is the InChIKey of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is WVRKSDUISJCOJH-GQCTYLIASA-N. The full InChI is InChI=1S/C32H36ClFN8O3/c1-20-8-9-24-22(19-35-38-24)27(20)28-23(33)18-21-30(29(28)34)36-32(45-17-16-40-11-5-7-25(40)43)37-31(21)42-14-12-41(13-15-42)26(44)6-4-10-39(2)3/h4,6,8-9,18-19H,5,7,10-17H2,1-3H3,(H,35,38)/b6-4+.
What are the key properties of 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?
1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 635.14 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).