N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine

C24H26ClF3N6O — CID 156730569

IUPACN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2CCOC2)CC1F
InChIInChI=1S/C24H26ClF3N6O/c1-13-6-14-9-29-23(32-20-10-30-34(22(20)25)21-8-24(21,27)28)31-19(14)7-17(13)16-2-4-33(11-18(16)26)15-3-5-35-12-15/h6-7,9-10,15-16,18,21H,2-5,8,11-12H2,1H3,(H,29,31,32)
InChIKeyKGAPOJVWWYBMPN-UHFFFAOYSA-N
MW506.96 g/mol
LogP5.03
Rot. Bonds5

About N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine

N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine (PubChem CID 156730569) has the molecular formula C24H26ClF3N6O and a molecular weight of 506.96 g/mol. Its IUPAC name is N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
PubChem CID156730569
Molecular FormulaC24H26ClF3N6O
Molecular Weight506.96 g/mol
Exact Mass506.18
IUPAC NameN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2CCOC2)CC1F
InChIInChI=1S/C24H26ClF3N6O/c1-13-6-14-9-29-23(32-20-10-30-34(22(20)25)21-8-24(21,27)28)31-19(14)7-17(13)16-2-4-33(11-18(16)26)15-3-5-35-12-15/h6-7,9-10,15-16,18,21H,2-5,8,11-12H2,1H3,(H,29,31,32)
InChIKeyKGAPOJVWWYBMPN-UHFFFAOYSA-N
XLogP5.03
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[5-chloro-1-[(1S)-2,2-difluorocyclopropyl]pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 163196434
(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
6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine
CID 167326753
(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
4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162747777
6-chloro-N-(5-methyl-1-propylpyrazol-4-yl)-7-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-2-amine
CID 156730602
1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276355
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
5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 152990529
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
CID 162189720

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine?
The IUPAC name of 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) is N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine.
What is the SMILES notation for N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine?
The canonical SMILES for N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine is Cc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2CCOC2)CC1F.
What is the InChIKey of N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine?
The InChIKey is KGAPOJVWWYBMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-13-6-14-9-29-23(32-20-10-30-34(22(20)25)21-8-24(21,27)28)31-19(14)7-17(13)16-2-4-33(11-18(16)26)15-3-5-35-12-15/h6-7,9-10,15-16,18,21H,2-5,8,11-12H2,1H3,(H,29,31,32).
What are the key properties of N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine?
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine has a molecular weight of 506.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine is sourced from PubChem (CID 156730569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).