2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H33Cl2FN8O3 — CID 171582200

IUPAC2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(Cl)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H33Cl2FN8O3/c1-18(36)32(45)44-11-10-43(16-19(44)7-8-37)31-28-26(39-33(40-31)47-17-20-5-3-9-42(20)2)13-22(21-6-4-12-46-30(21)28)27-23-15-38-41-25(23)14-24(34)29(27)35/h13-15,19-20H,1,3-7,9-12,16-17H2,2H3,(H,38,41)/t19-,20-/m0/s1
InChIKeySGPBOTDWSVVKKX-PMACEKPBSA-N
MW679.58 g/mol
LogP5.69
Rot. Bonds7

About 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582200) has the molecular formula C33H33Cl2FN8O3 and a molecular weight of 679.58 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582200
Molecular FormulaC33H33Cl2FN8O3
Molecular Weight679.58 g/mol
Exact Mass678.20
IUPAC Name2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(Cl)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H33Cl2FN8O3/c1-18(36)32(45)44-11-10-43(16-19(44)7-8-37)31-28-26(39-33(40-31)47-17-20-5-3-9-42(20)2)13-22(21-6-4-12-46-30(21)28)27-23-15-38-41-25(23)14-24(34)29(27)35/h13-15,19-20H,1,3-7,9-12,16-17H2,2H3,(H,38,41)/t19-,20-/m0/s1
InChIKeySGPBOTDWSVVKKX-PMACEKPBSA-N
XLogP5.69
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.58
LogP ≤ 55.69
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-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-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-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582200) is 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(Cl)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is SGPBOTDWSVVKKX-PMACEKPBSA-N. The full InChI is InChI=1S/C33H33Cl2FN8O3/c1-18(36)32(45)44-11-10-43(16-19(44)7-8-37)31-28-26(39-33(40-31)47-17-20-5-3-9-42(20)2)13-22(21-6-4-12-46-30(21)28)27-23-15-38-41-25(23)14-24(34)29(27)35/h13-15,19-20H,1,3-7,9-12,16-17H2,2H3,(H,38,41)/t19-,20-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 679.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-(5,6-dichloro-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 171582200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).