N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C27H33F3N10O2S — CID 155688555

IUPACN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C27H33F3N10O2S/c1-17(2)31-12-21-5-6-23(18(3)35-21)40-14-19(11-34-40)25-22(27(28,29)30)13-32-26(37-25)36-20-7-9-39(10-8-20)43(41,42)24-15-38(4)16-33-24/h5-6,11,13-17,20,31H,7-10,12H2,1-4H3,(H,32,36,37)
InChIKeyBGLRIHCKXILRCS-UHFFFAOYSA-N
MW618.69 g/mol
LogP3.55
Rot. Bonds9

About N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688555) has the molecular formula C27H33F3N10O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688555
Molecular FormulaC27H33F3N10O2S
Molecular Weight618.69 g/mol
Exact Mass618.25
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C27H33F3N10O2S/c1-17(2)31-12-21-5-6-23(18(3)35-21)40-14-19(11-34-40)25-22(27(28,29)30)13-32-26(37-25)36-20-7-9-39(10-8-20)43(41,42)24-15-38(4)16-33-24/h5-6,11,13-17,20,31H,7-10,12H2,1-4H3,(H,32,36,37)
InChIKeyBGLRIHCKXILRCS-UHFFFAOYSA-N
XLogP3.55
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688555) is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CNC(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BGLRIHCKXILRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N10O2S/c1-17(2)31-12-21-5-6-23(18(3)35-21)40-14-19(11-34-40)25-22(27(28,29)30)13-32-26(37-25)36-20-7-9-39(10-8-20)43(41,42)24-15-38(4)16-33-24/h5-6,11,13-17,20,31H,7-10,12H2,1-4H3,(H,32,36,37).
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 618.69 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).