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

C29H31F2N5O2 — CID 171412188

IUPACN-[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
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3C3CC3C4)c(F)cc12
InChIInChI=1S/C29H31F2N5O2/c1-3-23(37)32-9-10-33-28-21-14-22(30)25(19-8-4-6-16-12-17-13-20(17)24(16)19)26(31)27(21)34-29(35-28)38-15-18-7-5-11-36(18)2/h3-4,6,8,14,17-18,20H,1,5,7,9-13,15H2,2H3,(H,32,37)(H,33,34,35)/t17?,18-,20?/m0/s1
InChIKeyQLBDVKHMYCJTSK-FDYSRKEFSA-N
MW519.60 g/mol
LogP4.42
Rot. Bonds9

About 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

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 (PubChem CID 171412188) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171412188
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC NameN-[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
SMILESC=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3C3CC3C4)c(F)cc12
InChIInChI=1S/C29H31F2N5O2/c1-3-23(37)32-9-10-33-28-21-14-22(30)25(19-8-4-6-16-12-17-13-20(17)24(16)19)26(31)27(21)34-29(35-28)38-15-18-7-5-11-36(18)2/h3-4,6,8,14,17-18,20H,1,5,7,9-13,15H2,2H3,(H,32,37)(H,33,34,35)/t17?,18-,20?/m0/s1
InChIKeyQLBDVKHMYCJTSK-FDYSRKEFSA-N
XLogP4.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.42
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'}

Analyze 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 with MolForge

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Related Compounds

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
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-(2,3-difluoro-1-benzothiophen-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412729
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-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412212
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412610
5-[4-(2-aminoethylamino)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164904127
1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413203
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-[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
2-fluoro-N-[2-[[6-fluoro-7-(3-fluoro-1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]ethyl]prop-2-enamide
CID 171412664
2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167139210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NCCNc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4c3C3CC3C4)c(F)cc12.
What is the InChIKey of 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?
The InChIKey is QLBDVKHMYCJTSK-FDYSRKEFSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-3-23(37)32-9-10-33-28-21-14-22(30)25(19-8-4-6-16-12-17-13-20(17)24(16)19)26(31)27(21)34-29(35-28)38-15-18-7-5-11-36(18)2/h3-4,6,8,14,17-18,20H,1,5,7,9-13,15H2,2H3,(H,32,37)(H,33,34,35)/t17?,18-,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171412188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).