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

C25H28ClF3N6O — CID 156730699

IUPACN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2(C)CCOC2)CC1F
InChIInChI=1S/C25H28ClF3N6O/c1-14-7-15-10-30-23(33-20-11-31-35(22(20)26)21-9-25(21,28)29)32-19(15)8-17(14)16-3-5-34(12-18(16)27)24(2)4-6-36-13-24/h7-8,10-11,16,18,21H,3-6,9,12-13H2,1-2H3,(H,30,32,33)
InChIKeyKDBPHCFVETVMFN-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.42
Rot. Bonds5

About 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

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 (PubChem CID 156730699) has the molecular formula C25H28ClF3N6O and a molecular weight of 520.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
PubChem CID156730699
Molecular FormulaC25H28ClF3N6O
Molecular Weight520.99 g/mol
Exact Mass520.20
IUPAC NameN-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
SMILESCc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2(C)CCOC2)CC1F
InChIInChI=1S/C25H28ClF3N6O/c1-14-7-15-10-30-23(33-20-11-31-35(22(20)26)21-9-25(21,28)29)32-19(15)8-17(14)16-3-5-34(12-18(16)27)24(2)4-6-36-13-24/h7-8,10-11,16,18,21H,3-6,9,12-13H2,1-2H3,(H,30,32,33)
InChIKeyKDBPHCFVETVMFN-UHFFFAOYSA-N
XLogP5.42
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
(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
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
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
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730834
N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536513
4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
CID 167326729
N-(5-chloro-1-cyclopropylpyrazol-4-yl)-6-methylquinazolin-2-amine
CID 175796418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1C1CCN(C2(C)CCOC2)CC1F.
What is the InChIKey of 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?
The InChIKey is KDBPHCFVETVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O/c1-14-7-15-10-30-23(33-20-11-31-35(22(20)26)21-9-25(21,28)29)32-19(15)8-17(14)16-3-5-34(12-18(16)27)24(2)4-6-36-13-24/h7-8,10-11,16,18,21H,3-6,9,12-13H2,1-2H3,(H,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 520.99 g/mol, XLogP of 5.42, 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-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine is sourced from PubChem (CID 156730699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).