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

C25H28F2N4O4S — CID 59663629

IUPACN-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28F2N4O4S/c26-24(27)35-18-1-3-19(4-2-18)36(33,34)31-6-5-20-21(13-31)28-14-29-22(20)30-23(32)25-10-15-7-16(11-25)9-17(8-15)12-25/h1-4,14-17,24H,5-13H2,(H,28,29,30,32)
InChIKeyDLHDJSICRRNFQE-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.98
Rot. Bonds6

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

N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663629) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663629
Molecular FormulaC25H28F2N4O4S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28F2N4O4S/c26-24(27)35-18-1-3-19(4-2-18)36(33,34)31-6-5-20-21(13-31)28-14-29-22(20)30-23(32)25-10-15-7-16(11-25)9-17(8-15)12-25/h1-4,14-17,24H,5-13H2,(H,28,29,30,32)
InChIKeyDLHDJSICRRNFQE-UHFFFAOYSA-N
XLogP3.98
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663629) is N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is DLHDJSICRRNFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c26-24(27)35-18-1-3-19(4-2-18)36(33,34)31-6-5-20-21(13-31)28-14-29-22(20)30-23(32)25-10-15-7-16(11-25)9-17(8-15)12-25/h1-4,14-17,24H,5-13H2,(H,28,29,30,32).
What are the key properties of N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(difluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).