2-[(2S)-4-[5-(5-chloro-6-methyl-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

C34H36ClFN8O3 — CID 171582215

IUPAC2-[(2S)-4-[5-(5-chloro-6-methyl-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(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C34H36ClFN8O3/c1-19-14-26-25(16-38-41-26)28(30(19)35)24-15-27-29(31-23(24)7-5-13-46-31)32(40-34(39-27)47-18-22-6-4-10-42(22)3)43-11-12-44(33(45)20(2)36)21(17-43)8-9-37/h14-16,21-22H,2,4-8,10-13,17-18H2,1,3H3,(H,38,41)/t21-,22-/m0/s1
InChIKeySLRJBWZSBLYRFH-VXKWHMMOSA-N
MW659.17 g/mol
LogP5.35
Rot. Bonds7

About 2-[(2S)-4-[5-(5-chloro-6-methyl-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-chloro-6-methyl-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 171582215) has the molecular formula C34H36ClFN8O3 and a molecular weight of 659.17 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(5-chloro-6-methyl-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-chloro-6-methyl-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 CID171582215
Molecular FormulaC34H36ClFN8O3
Molecular Weight659.17 g/mol
Exact Mass658.26
IUPAC Name2-[(2S)-4-[5-(5-chloro-6-methyl-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(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C34H36ClFN8O3/c1-19-14-26-25(16-38-41-26)28(30(19)35)24-15-27-29(31-23(24)7-5-13-46-31)32(40-34(39-27)47-18-22-6-4-10-42(22)3)43-11-12-44(33(45)20(2)36)21(17-43)8-9-37/h14-16,21-22H,2,4-8,10-13,17-18H2,1,3H3,(H,38,41)/t21-,22-/m0/s1
InChIKeySLRJBWZSBLYRFH-VXKWHMMOSA-N
XLogP5.35
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.17
LogP ≤ 55.35
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-chloro-6-methyl-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-chloro-6-methyl-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-chloro-6-methyl-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 171582215) is 2-[(2S)-4-[5-(5-chloro-6-methyl-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-chloro-6-methyl-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-chloro-6-methyl-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(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)-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 SLRJBWZSBLYRFH-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H36ClFN8O3/c1-19-14-26-25(16-38-41-26)28(30(19)35)24-15-27-29(31-23(24)7-5-13-46-31)32(40-34(39-27)47-18-22-6-4-10-42(22)3)43-11-12-44(33(45)20(2)36)21(17-43)8-9-37/h14-16,21-22H,2,4-8,10-13,17-18H2,1,3H3,(H,38,41)/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(5-chloro-6-methyl-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-chloro-6-methyl-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 659.17 g/mol, XLogP of 5.35, 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-chloro-6-methyl-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 171582215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).