1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C33H36ClFN8O — CID 122602011

IUPAC1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CC4CCC(C3)N4C3CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C33H36ClFN8O/c1-3-27(44)41-10-12-42(13-11-41)32-23-16-25(34)29(28-18(2)4-9-26-24(28)17-36-40-26)30(35)31(23)38-33(39-32)37-19-14-21-7-8-22(15-19)43(21)20-5-6-20/h3-4,9,16-17,19-22H,1,5-8,10-15H2,2H3,(H,36,40)(H,37,38,39)
InChIKeyHABVBVRASPFRBU-UHFFFAOYSA-N
MW615.16 g/mol
LogP5.68
Rot. Bonds6

About 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602011) has the molecular formula C33H36ClFN8O and a molecular weight of 615.16 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122602011
Molecular FormulaC33H36ClFN8O
Molecular Weight615.16 g/mol
Exact Mass614.27
IUPAC Name1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CC4CCC(C3)N4C3CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C33H36ClFN8O/c1-3-27(44)41-10-12-42(13-11-41)32-23-16-25(34)29(28-18(2)4-9-26-24(28)17-36-40-26)30(35)31(23)38-33(39-32)37-19-14-21-7-8-22(15-19)43(21)20-5-6-20/h3-4,9,16-17,19-22H,1,5-8,10-15H2,2H3,(H,36,40)(H,37,38,39)
InChIKeyHABVBVRASPFRBU-UHFFFAOYSA-N
XLogP5.68
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602011) is 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CC4CCC(C3)N4C3CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HABVBVRASPFRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN8O/c1-3-27(44)41-10-12-42(13-11-41)32-23-16-25(34)29(28-18(2)4-9-26-24(28)17-36-40-26)30(35)31(23)38-33(39-32)37-19-14-21-7-8-22(15-19)43(21)20-5-6-20/h3-4,9,16-17,19-22H,1,5-8,10-15H2,2H3,(H,36,40)(H,37,38,39).
What are the key properties of 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 615.16 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).