(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C29H32F3N7O4S — CID 67409116

IUPAC(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H32F3N7O4S/c30-29(31,32)43-21-1-3-22(4-2-21)44(41,42)39-6-5-38(25-14-34-23-13-33-17-36-26(23)37-25)15-24(39)27(40)35-16-28-10-18-7-19(11-28)9-20(8-18)12-28/h1-4,13-14,17-20,24H,5-12,15-16H2,(H,35,40)/t18?,19?,20?,24-,28?/m1/s1
InChIKeyFWSCURSODGAKNH-RTUAHOQCSA-N
MW631.68 g/mol
LogP3.53
Rot. Bonds7

About (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67409116) has the molecular formula C29H32F3N7O4S and a molecular weight of 631.68 g/mol. Its IUPAC name is (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67409116
Molecular FormulaC29H32F3N7O4S
Molecular Weight631.68 g/mol
Exact Mass631.22
IUPAC Name(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H32F3N7O4S/c30-29(31,32)43-21-1-3-22(4-2-21)44(41,42)39-6-5-38(25-14-34-23-13-33-17-36-26(23)37-25)15-24(39)27(40)35-16-28-10-18-7-19(11-28)9-20(8-18)12-28/h1-4,13-14,17-20,24H,5-12,15-16H2,(H,35,40)/t18?,19?,20?,24-,28?/m1/s1
InChIKeyFWSCURSODGAKNH-RTUAHOQCSA-N
XLogP3.53
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67409116) is (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is FWSCURSODGAKNH-RTUAHOQCSA-N. The full InChI is InChI=1S/C29H32F3N7O4S/c30-29(31,32)43-21-1-3-22(4-2-21)44(41,42)39-6-5-38(25-14-34-23-13-33-17-36-26(23)37-25)15-24(39)27(40)35-16-28-10-18-7-19(11-28)9-20(8-18)12-28/h1-4,13-14,17-20,24H,5-12,15-16H2,(H,35,40)/t18?,19?,20?,24-,28?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).