1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride

C27H35ClF2N8O — CID 70011519

IUPAC1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride
SMILESCC(C)c1c(C=CCN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2CC(O)C2)nc(N)n1.Cl
InChIInChI=1S/C27H34F2N8O.ClH/c1-17(2)26-19(13-31-37(26)25-12-24(32-27(30)33-25)36-15-23(38)16-36)5-4-6-34-7-8-35(14-18(34)3)22-10-20(28)9-21(29)11-22;/h4-5,9-13,17-18,23,38H,6-8,14-16H2,1-3H3,(H2,30,32,33);1H/t18-;/m1./s1
InChIKeyASJJSLCLFAKBDZ-GMUIIQOCSA-N
MW561.08 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride

1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride (PubChem CID 70011519) has the molecular formula C27H35ClF2N8O and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride
PubChem CID70011519
Molecular FormulaC27H35ClF2N8O
Molecular Weight561.08 g/mol
Exact Mass560.26
IUPAC Name1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride
SMILESCC(C)c1c(C=CCN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2CC(O)C2)nc(N)n1.Cl
InChIInChI=1S/C27H34F2N8O.ClH/c1-17(2)26-19(13-31-37(26)25-12-24(32-27(30)33-25)36-15-23(38)16-36)5-4-6-34-7-8-35(14-18(34)3)22-10-20(28)9-21(29)11-22;/h4-5,9-13,17-18,23,38H,6-8,14-16H2,1-3H3,(H2,30,32,33);1H/t18-;/m1./s1
InChIKeyASJJSLCLFAKBDZ-GMUIIQOCSA-N
XLogP3.47
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride?
The IUPAC name of 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride (CID 70011519) is 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride.
What is the SMILES notation for 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride?
The canonical SMILES for 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride is CC(C)c1c(C=CCN2CCN(c3cc(F)cc(F)c3)C[C@H]2C)cnn1-c1cc(N2CC(O)C2)nc(N)n1.Cl.
What is the InChIKey of 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride?
The InChIKey is ASJJSLCLFAKBDZ-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H34F2N8O.ClH/c1-17(2)26-19(13-31-37(26)25-12-24(32-27(30)33-25)36-15-23(38)16-36)5-4-6-34-7-8-35(14-18(34)3)22-10-20(28)9-21(29)11-22;/h4-5,9-13,17-18,23,38H,6-8,14-16H2,1-3H3,(H2,30,32,33);1H/t18-;/m1./s1.
What are the key properties of 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride?
1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride has a molecular weight of 561.08 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[4-[3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-ol;hydrochloride is sourced from PubChem (CID 70011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).