1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C32H35ClFN7O3 — CID 171582469

IUPAC1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)CC1
InChIInChI=1S/C32H35ClFN7O3/c1-4-26(42)40-7-9-41(10-8-40)31-28-25(36-32(37-31)44-17-20-13-19(34)16-39(20)3)14-22(21-6-5-11-43-30(21)28)27-23-15-35-38-24(23)12-18(2)29(27)33/h4,12,14-15,19-20H,1,5-11,13,16-17H2,2-3H3,(H,35,38)/t19-,20+/m1/s1
InChIKeyTULQJTDNEKYDJZ-UXHICEINSA-N
MW620.13 g/mol
LogP4.72
Rot. Bonds6

About 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582469) has the molecular formula C32H35ClFN7O3 and a molecular weight of 620.13 g/mol. Its IUPAC name is 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171582469
Molecular FormulaC32H35ClFN7O3
Molecular Weight620.13 g/mol
Exact Mass619.25
IUPAC Name1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)CC1
InChIInChI=1S/C32H35ClFN7O3/c1-4-26(42)40-7-9-41(10-8-40)31-28-25(36-32(37-31)44-17-20-13-19(34)16-39(20)3)14-22(21-6-5-11-43-30(21)28)27-23-15-35-38-24(23)12-18(2)29(27)33/h4,12,14-15,19-20H,1,5-11,13,16-17H2,2-3H3,(H,35,38)/t19-,20+/m1/s1
InChIKeyTULQJTDNEKYDJZ-UXHICEINSA-N
XLogP4.72
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.13
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
1-[(7S)-11-chloro-16-[2-(dimethylamino)ethylamino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142468965
1-[(7R)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142468970
1-[(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142468976
1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142468998
1-[(7S)-11-chloro-16-[3-(dimethylamino)azetidin-1-yl]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 142469011
1-[(7S)-12-chloro-13-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 168269038
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139364527
1-[(7R)-12-chloro-13-(5-methyl-1H-indazol-4-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]prop-2-en-1-one
CID 146461330
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520990
(5aS,6S,9R)-3-chloro-2-(6-fluoro-1-methyl-1H-indazol-7-yl)-13-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)-5a,6,7,8,9,10-hexahydro-5H-6,9-epiminoazepino[2'', 1'':3,4][1,4] oxazepino[5,6,7-de]quinazoline
CID 164943320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582469) is 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)CC1.
What is the InChIKey of 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TULQJTDNEKYDJZ-UXHICEINSA-N. The full InChI is InChI=1S/C32H35ClFN7O3/c1-4-26(42)40-7-9-41(10-8-40)31-28-25(36-32(37-31)44-17-20-13-19(34)16-39(20)3)14-22(21-6-5-11-43-30(21)28)27-23-15-35-38-24(23)12-18(2)29(27)33/h4,12,14-15,19-20H,1,5-11,13,16-17H2,2-3H3,(H,35,38)/t19-,20+/m1/s1.
What are the key properties of 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 620.13 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).