N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine

C23H27Cl2F2N7 — CID 162748192

IUPACN-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine
SMILESCC(C)(C)n1ncc(Nc2ncc3cc(Cl)c(N4CCC(N5CC(F)(F)C5)CC4)cc3n2)c1Cl
InChIInChI=1S/C23H27Cl2F2N7/c1-22(2,3)34-20(25)18(11-29-34)31-21-28-10-14-8-16(24)19(9-17(14)30-21)32-6-4-15(5-7-32)33-12-23(26,27)13-33/h8-11,15H,4-7,12-13H2,1-3H3,(H,28,30,31)
InChIKeySVACVAKVZYJGOA-UHFFFAOYSA-N
MW510.42 g/mol
LogP5.55
Rot. Bonds4

About N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine

N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine (PubChem CID 162748192) has the molecular formula C23H27Cl2F2N7 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine
PubChem CID162748192
Molecular FormulaC23H27Cl2F2N7
Molecular Weight510.42 g/mol
Exact Mass509.17
IUPAC NameN-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine
SMILESCC(C)(C)n1ncc(Nc2ncc3cc(Cl)c(N4CCC(N5CC(F)(F)C5)CC4)cc3n2)c1Cl
InChIInChI=1S/C23H27Cl2F2N7/c1-22(2,3)34-20(25)18(11-29-34)31-21-28-10-14-8-16(24)19(9-17(14)30-21)32-6-4-15(5-7-32)33-12-23(26,27)13-33/h8-11,15H,4-7,12-13H2,1-3H3,(H,28,30,31)
InChIKeySVACVAKVZYJGOA-UHFFFAOYSA-N
XLogP5.55
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazine-1-carboxylate
CID 162747982
1-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253
6-chloro-N-[5-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-7-piperazin-1-ylquinazolin-2-amine
CID 162747856
6-chloro-7-[4-(5,5-dimethyloxolan-3-yl)piperazin-1-yl]-N-(5-methyl-1-propylpyrazol-4-yl)quinazolin-2-amine
CID 162747854
1-[6-chloro-2-[[1-[(1R,2R)-2-methoxycyclobutyl]-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-4-methylpiperidin-4-ol
CID 175940412
(4R)-4-[4-[6-chloro-2-[[1-cyclopropyl-5-(difluoromethyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162748023
6-chloro-N-[5-chloro-1-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinazolin-2-amine
CID 169076067
CID 156730761
CID 156730761
1-[2-[[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]-4-methylpiperidin-4-ol
CID 166983960
N-(5-chloro-1-cyclopropylpyrazol-4-yl)-6-methylquinazolin-2-amine
CID 175796418
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
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

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine?
The IUPAC name of N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine (CID 162748192) is N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine.
What is the SMILES notation for N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine?
The canonical SMILES for N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine is CC(C)(C)n1ncc(Nc2ncc3cc(Cl)c(N4CCC(N5CC(F)(F)C5)CC4)cc3n2)c1Cl.
What is the InChIKey of N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine?
The InChIKey is SVACVAKVZYJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F2N7/c1-22(2,3)34-20(25)18(11-29-34)31-21-28-10-14-8-16(24)19(9-17(14)30-21)32-6-4-15(5-7-32)33-12-23(26,27)13-33/h8-11,15H,4-7,12-13H2,1-3H3,(H,28,30,31).
What are the key properties of N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine?
N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine has a molecular weight of 510.42 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-5-chloropyrazol-4-yl)-6-chloro-7-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 162748192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).