N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C25H28ClFN4O — CID 59663614

IUPACN-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(Cc1ccc(F)c(Cl)c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28ClFN4O/c26-20-8-15(1-2-21(20)27)12-31-4-3-19-22(13-31)28-14-29-23(19)30-24(32)25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,14,16-18H,3-7,9-13H2,(H,28,29,30,32)
InChIKeyIPPNPSWXDJCZMM-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.98
Rot. Bonds4

About N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663614) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663614
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC NameN-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(Cc1ccc(F)c(Cl)c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28ClFN4O/c26-20-8-15(1-2-21(20)27)12-31-4-3-19-22(13-31)28-14-29-23(19)30-24(32)25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,14,16-18H,3-7,9-13H2,(H,28,29,30,32)
InChIKeyIPPNPSWXDJCZMM-UHFFFAOYSA-N
XLogP4.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663614) is N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1CCN(Cc1ccc(F)c(Cl)c1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is IPPNPSWXDJCZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c26-20-8-15(1-2-21(20)27)12-31-4-3-19-22(13-31)28-14-29-23(19)30-24(32)25-9-16-5-17(10-25)7-18(6-16)11-25/h1-2,8,14,16-18H,3-7,9-13H2,(H,28,29,30,32).
What are the key properties of N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).