N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

C29H33ClFN5O2 — CID 171413158

IUPACN-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CC(C)C4)c(Cl)cc12
InChIInChI=1S/C29H33ClFN5O2/c1-4-24(37)32-10-11-33-28-22-15-23(30)25(20-9-5-7-18-13-17(2)14-21(18)20)26(31)27(22)34-29(35-28)38-16-19-8-6-12-36(19)3/h4-5,7,9,15,17,19H,1,6,8,10-14,16H2,2-3H3,(H,32,37)(H,33,34,35)/t17?,19-/m0/s1
InChIKeyONDSRJGWWIWEBT-NNBQYGFHSA-N
MW538.07 g/mol
LogP5.01
Rot. Bonds9

About N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide

N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 171413158) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID171413158
Molecular FormulaC29H33ClFN5O2
Molecular Weight538.07 g/mol
Exact Mass537.23
IUPAC NameN-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CC(C)C4)c(Cl)cc12
InChIInChI=1S/C29H33ClFN5O2/c1-4-24(37)32-10-11-33-28-22-15-23(30)25(20-9-5-7-18-13-17(2)14-21(18)20)26(31)27(22)34-29(35-28)38-16-19-8-6-12-36(19)3/h4-5,7,9,15,17,19H,1,6,8,10-14,16H2,2-3H3,(H,32,37)(H,33,34,35)/t17?,19-/m0/s1
InChIKeyONDSRJGWWIWEBT-NNBQYGFHSA-N
XLogP5.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412188
N-[2-[[7-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412729
1-[(1R)-6-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167139638
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164904127
N-[2-[[8-fluoro-7-(5-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412080
N-[2-[[7-(1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171414023
N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]ethyl]-N-methylprop-2-enamide
CID 166489720
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166489144
N-[2-[[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]prop-2-enamide
CID 162382893
N'-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
CID 164903996

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide (CID 171413158) is N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3CC(C)C4)c(Cl)cc12.
What is the InChIKey of N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is ONDSRJGWWIWEBT-NNBQYGFHSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-4-24(37)32-10-11-33-28-22-15-23(30)25(20-9-5-7-18-13-17(2)14-21(18)20)26(31)27(22)34-29(35-28)38-16-19-8-6-12-36(19)3/h4-5,7,9,15,17,19H,1,6,8,10-14,16H2,2-3H3,(H,32,37)(H,33,34,35)/t17?,19-/m0/s1.
What are the key properties of N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide?
N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 538.07 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-chloro-8-fluoro-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 171413158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).