2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H31ClFN9O2 — CID 171582199

IUPAC2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C32H31ClFN9O2/c1-17-11-24-23(13-36-39-24)26(28(17)33)22-12-25-27(29-21(22)6-10-45-29)30(38-32(37-25)42-15-20(16-42)40(3)4)41-8-9-43(31(44)18(2)34)19(14-41)5-7-35/h6,10-13,19-20H,2,5,8-9,14-16H2,1,3-4H3,(H,36,39)/t19-/m0/s1
InChIKeyWOGUZWIOZBJVPE-IBGZPJMESA-N
MW628.11 g/mol
LogP5.05
Rot. Bonds6

About 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582199) has the molecular formula C32H31ClFN9O2 and a molecular weight of 628.11 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582199
Molecular FormulaC32H31ClFN9O2
Molecular Weight628.11 g/mol
Exact Mass627.23
IUPAC Name2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4ccoc4c23)C[C@@H]1CC#N
InChIInChI=1S/C32H31ClFN9O2/c1-17-11-24-23(13-36-39-24)26(28(17)33)22-12-25-27(29-21(22)6-10-45-29)30(38-32(37-25)42-15-20(16-42)40(3)4)41-8-9-43(31(44)18(2)34)19(14-41)5-7-35/h6,10-13,19-20H,2,5,8-9,14-16H2,1,3-4H3,(H,36,39)/t19-/m0/s1
InChIKeyWOGUZWIOZBJVPE-IBGZPJMESA-N
XLogP5.05
TPSA121.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582199) is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4ccoc4c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is WOGUZWIOZBJVPE-IBGZPJMESA-N. The full InChI is InChI=1S/C32H31ClFN9O2/c1-17-11-24-23(13-36-39-24)26(28(17)33)22-12-25-27(29-21(22)6-10-45-29)30(38-32(37-25)42-15-20(16-42)40(3)4)41-8-9-43(31(44)18(2)34)19(14-41)5-7-35/h6,10-13,19-20H,2,5,8-9,14-16H2,1,3-4H3,(H,36,39)/t19-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 628.11 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[3-(dimethylamino)azetidin-1-yl]furo[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).