N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine

C25H30FN6O+ — CID 156730833

IUPACN-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C45CC4C5)c3C)nc2cc1C1CC[N+]2(CCOC2)CC1F
InChIInChI=1S/C25H30FN6O/c1-15-7-17-11-27-24(30-23-12-28-31(16(23)2)25-9-18(25)10-25)29-22(17)8-20(15)19-3-4-32(13-21(19)26)5-6-33-14-32/h7-8,11-12,18-19,21H,3-6,9-10,13-14H2,1-2H3,(H,27,29,30)/q+1
InChIKeyARVJVFPHJDINCS-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.94
Rot. Bonds4

About N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine

N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine (PubChem CID 156730833) has the molecular formula C25H30FN6O+ and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine.

Molecular Properties

Compound NameN-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine
PubChem CID156730833
Molecular FormulaC25H30FN6O+
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC NameN-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C45CC4C5)c3C)nc2cc1C1CC[N+]2(CCOC2)CC1F
InChIInChI=1S/C25H30FN6O/c1-15-7-17-11-27-24(30-23-12-28-31(16(23)2)25-9-18(25)10-25)29-22(17)8-20(15)19-3-4-32(13-21(19)26)5-6-33-14-32/h7-8,11-12,18-19,21H,3-6,9-10,13-14H2,1-2H3,(H,27,29,30)/q+1
InChIKeyARVJVFPHJDINCS-UHFFFAOYSA-N
XLogP3.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine with MolForge

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Related Compounds

N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730569
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730699
(3R,4R)-4-[4-[2-[[1-[(1S)-2,2-difluorocyclopropyl]-5-methylpyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 172809518
(3R)-4-[4-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-methylpyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 167326481
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326793
(3R)-4-methyl-4-[4-[6-methyl-2-[(5-methyl-1-propylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730635
N-(1-ethyl-5-methylpyrazol-4-yl)-6,7-dimethylquinazolin-2-amine
CID 156730609
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one
CID 162747827
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
6-chloro-N-(5-methyl-1-propylpyrazol-4-yl)-7-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-2-amine
CID 156730602
4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326763

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine?
The IUPAC name of N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine (CID 156730833) is N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine.
What is the SMILES notation for N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine?
The canonical SMILES for N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine is Cc1cc2cnc(Nc3cnn(C45CC4C5)c3C)nc2cc1C1CC[N+]2(CCOC2)CC1F.
What is the InChIKey of N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine?
The InChIKey is ARVJVFPHJDINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN6O/c1-15-7-17-11-27-24(30-23-12-28-31(16(23)2)25-9-18(25)10-25)29-22(17)8-20(15)19-3-4-32(13-21(19)26)5-6-33-14-32/h7-8,11-12,18-19,21H,3-6,9-10,13-14H2,1-2H3,(H,27,29,30)/q+1.
What are the key properties of N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine?
N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine has a molecular weight of 449.55 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-bicyclo[1.1.0]butanyl)-5-methylpyrazol-4-yl]-7-(7-fluoro-2-oxa-5-azoniaspiro[4.5]decan-8-yl)-6-methylquinazolin-2-amine is sourced from PubChem (CID 156730833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).