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

C31H34FN5O2 — CID 171412212

IUPACN-[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
SMILESC=CC(=O)NCCNc1nc(OCC23CCCN2CCC3)nc2cc(-c3cccc4c3[C@H]3C[C@H]3C4)c(F)cc12
InChIInChI=1S/C31H34FN5O2/c1-2-27(38)33-10-11-34-29-24-16-25(32)23(21-7-3-6-19-14-20-15-22(20)28(19)21)17-26(24)35-30(36-29)39-18-31-8-4-12-37(31)13-5-9-31/h2-3,6-7,16-17,20,22H,1,4-5,8-15,18H2,(H,33,38)(H,34,35,36)/t20-,22+/m1/s1
InChIKeyKMVPPAZPWGEEJF-IRLDBZIGSA-N
MW527.64 g/mol
LogP4.82
Rot. Bonds9

About 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

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 (PubChem CID 171412212) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171412212
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC NameN-[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
SMILESC=CC(=O)NCCNc1nc(OCC23CCCN2CCC3)nc2cc(-c3cccc4c3[C@H]3C[C@H]3C4)c(F)cc12
InChIInChI=1S/C31H34FN5O2/c1-2-27(38)33-10-11-34-29-24-16-25(32)23(21-7-3-6-19-14-20-15-22(20)28(19)21)17-26(24)35-30(36-29)39-18-31-8-4-12-37(31)13-5-9-31/h2-3,6-7,16-17,20,22H,1,4-5,8-15,18H2,(H,33,38)(H,34,35,36)/t20-,22+/m1/s1
InChIKeyKMVPPAZPWGEEJF-IRLDBZIGSA-N
XLogP4.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.82
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-[(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 with MolForge

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Related Compounds

1-[4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 170369733
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
2-[(2S)-4-[7-[(1aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167139602
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
CID 167139338
1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171412865
1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 171412926
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
1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412977
2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412777
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139208
2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171414050
1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NCCNc1nc(OCC23CCCN2CCC3)nc2cc(-c3cccc4c3[C@H]3C[C@H]3C4)c(F)cc12.
What is the InChIKey of 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?
The InChIKey is KMVPPAZPWGEEJF-IRLDBZIGSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-2-27(38)33-10-11-34-29-24-16-25(32)23(21-7-3-6-19-14-20-15-22(20)28(19)21)17-26(24)35-30(36-29)39-18-31-8-4-12-37(31)13-5-9-31/h2-3,6-7,16-17,20,22H,1,4-5,8-15,18H2,(H,33,38)(H,34,35,36)/t20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171412212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).