N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C31H33F3N4O3S — CID 59160120

IUPACN-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C31H33F3N4O3S/c32-31(33,34)23-1-3-24(4-2-23)41-25-5-7-26(8-6-25)42(39,40)38-10-9-27-28(17-38)36-19-37-29(27)35-18-30-14-20-11-21(15-30)13-22(12-20)16-30/h1-8,19-22H,9-18H2,(H,35,36,37)
InChIKeyGBWHFXNRHJXPBT-UHFFFAOYSA-N
MW598.69 g/mol
LogP6.66
Rot. Bonds7

About N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160120) has the molecular formula C31H33F3N4O3S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160120
Molecular FormulaC31H33F3N4O3S
Molecular Weight598.69 g/mol
Exact Mass598.22
IUPAC NameN-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C31H33F3N4O3S/c32-31(33,34)23-1-3-24(4-2-23)41-25-5-7-26(8-6-25)42(39,40)38-10-9-27-28(17-38)36-19-37-29(27)35-18-30-14-20-11-21(15-30)13-22(12-20)16-30/h1-8,19-22H,9-18H2,(H,35,36,37)
InChIKeyGBWHFXNRHJXPBT-UHFFFAOYSA-N
XLogP6.66
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160120) is N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is GBWHFXNRHJXPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3S/c32-31(33,34)23-1-3-24(4-2-23)41-25-5-7-26(8-6-25)42(39,40)38-10-9-27-28(17-38)36-19-37-29(27)35-18-30-14-20-11-21(15-30)13-22(12-20)16-30/h1-8,19-22H,9-18H2,(H,35,36,37).
What are the key properties of N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 598.69 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).