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

C25H30F2N4O3S — CID 59160506

IUPACN-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30F2N4O3S/c26-24(27)34-19-1-3-20(4-2-19)35(32,33)31-6-5-21-22(13-31)29-15-30-23(21)28-14-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18,24H,5-14H2,(H,28,29,30)
InChIKeyMDJMESWWWBRNEJ-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.45
Rot. Bonds7

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

N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160506) has the molecular formula C25H30F2N4O3S and a molecular weight of 504.60 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160506
Molecular FormulaC25H30F2N4O3S
Molecular Weight504.60 g/mol
Exact Mass504.20
IUPAC NameN-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H30F2N4O3S/c26-24(27)34-19-1-3-20(4-2-19)35(32,33)31-6-5-21-22(13-31)29-15-30-23(21)28-14-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18,24H,5-14H2,(H,28,29,30)
InChIKeyMDJMESWWWBRNEJ-UHFFFAOYSA-N
XLogP4.45
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.45
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-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160506) is N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(c1ccc(OC(F)F)cc1)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MDJMESWWWBRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3S/c26-24(27)34-19-1-3-20(4-2-19)35(32,33)31-6-5-21-22(13-31)29-15-30-23(21)28-14-25-10-16-7-17(11-25)9-18(8-16)12-25/h1-4,15-18,24H,5-14H2,(H,28,29,30).
What are the key properties of N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-adamantylmethyl)-7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 504.60 g/mol, XLogP of 4.45, 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-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).