4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C21H23ClF2N6O — CID 166101409

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCN1CCC(Oc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C21H23ClF2N6O/c1-29-8-6-15(7-9-29)31-17-5-3-2-4-13(17)10-14-12-30(20(23)24)28-19(14)16-11-18(22)27-21(25)26-16/h2-5,11-12,15,20H,6-10H2,1H3,(H2,25,26,27)
InChIKeyABLCBZWOWWRFBF-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.03
Rot. Bonds6

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101409) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101409
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCN1CCC(Oc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C21H23ClF2N6O/c1-29-8-6-15(7-9-29)31-17-5-3-2-4-13(17)10-14-12-30(20(23)24)28-19(14)16-11-18(22)27-21(25)26-16/h2-5,11-12,15,20H,6-10H2,1H3,(H2,25,26,27)
InChIKeyABLCBZWOWWRFBF-UHFFFAOYSA-N
XLogP4.03
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101409) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is CN1CCC(Oc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is ABLCBZWOWWRFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c1-29-8-6-15(7-9-29)31-17-5-3-2-4-13(17)10-14-12-30(20(23)24)28-19(14)16-11-18(22)27-21(25)26-16/h2-5,11-12,15,20H,6-10H2,1H3,(H2,25,26,27).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 448.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).