2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C28H25ClFN7O2 — CID 171582346

IUPAC2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C28H25ClFN7O2/c1-15-10-21-20(12-34-35-21)23(25(15)29)19-11-22-24(26-18(19)4-3-9-39-26)27(33-14-32-22)36-7-8-37(28(38)16(2)30)17(13-36)5-6-31/h10-12,14,17H,2-5,7-9,13H2,1H3,(H,34,35)/t17-/m0/s1
InChIKeyUTDWSALYAKVQTB-KRWDZBQOSA-N
MW546.01 g/mol
LogP4.87
Rot. Bonds4

About 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582346) has the molecular formula C28H25ClFN7O2 and a molecular weight of 546.01 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582346
Molecular FormulaC28H25ClFN7O2
Molecular Weight546.01 g/mol
Exact Mass545.17
IUPAC Name2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2ncnc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C28H25ClFN7O2/c1-15-10-21-20(12-34-35-21)23(25(15)29)19-11-22-24(26-18(19)4-3-9-39-26)27(33-14-32-22)36-7-8-37(28(38)16(2)30)17(13-36)5-6-31/h10-12,14,17H,2-5,7-9,13H2,1H3,(H,34,35)/t17-/m0/s1
InChIKeyUTDWSALYAKVQTB-KRWDZBQOSA-N
XLogP4.87
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582346) is 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2ncnc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is UTDWSALYAKVQTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25ClFN7O2/c1-15-10-21-20(12-34-35-21)23(25(15)29)19-11-22-24(26-18(19)4-3-9-39-26)27(33-14-32-22)36-7-8-37(28(38)16(2)30)17(13-36)5-6-31/h10-12,14,17H,2-5,7-9,13H2,1H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 546.01 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).