6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

C22H27ClFN7O — CID 162747779

IUPAC6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COC5)CC4)cc3n2)cnn1CCF
InChIInChI=1S/C22H27ClFN7O/c1-15-19(12-26-31(15)4-3-24)28-21-25-11-16-9-17(23)20(10-18(16)27-21)29-5-7-30(8-6-29)22(2)13-32-14-22/h9-12H,3-8,13-14H2,1-2H3,(H,25,27,28)
InChIKeyHFURQTGDOKQMGX-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.41
Rot. Bonds6

About 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (PubChem CID 162747779) has the molecular formula C22H27ClFN7O and a molecular weight of 459.96 g/mol. Its IUPAC name is 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
PubChem CID162747779
Molecular FormulaC22H27ClFN7O
Molecular Weight459.96 g/mol
Exact Mass459.19
IUPAC Name6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESCc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COC5)CC4)cc3n2)cnn1CCF
InChIInChI=1S/C22H27ClFN7O/c1-15-19(12-26-31(15)4-3-24)28-21-25-11-16-9-17(23)20(10-18(16)27-21)29-5-7-30(8-6-29)22(2)13-32-14-22/h9-12H,3-8,13-14H2,1-2H3,(H,25,27,28)
InChIKeyHFURQTGDOKQMGX-UHFFFAOYSA-N
XLogP3.41
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The IUPAC name of 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (CID 162747779) is 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The canonical SMILES for 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is Cc1c(Nc2ncc3cc(Cl)c(N4CCN(C5(C)COC5)CC4)cc3n2)cnn1CCF.
What is the InChIKey of 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The InChIKey is HFURQTGDOKQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN7O/c1-15-19(12-26-31(15)4-3-24)28-21-25-11-16-9-17(23)20(10-18(16)27-21)29-5-7-30(8-6-29)22(2)13-32-14-22/h9-12H,3-8,13-14H2,1-2H3,(H,25,27,28).
What are the key properties of 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine has a molecular weight of 459.96 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]-7-[4-(3-methyloxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 162747779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).