4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid

C26H34ClN7O4 — CID 165095065

IUPAC4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
InChIInChI=1S/C25H32ClN7O2.CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);1H,(H,2,3)/t18?,19?,20-;/m1./s1
InChIKeyXIYIKCAIXOKGTA-VJJOGWKDSA-N
MW544.06 g/mol
LogP2.18
Rot. Bonds6

About 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid

4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid (PubChem CID 165095065) has the molecular formula C26H34ClN7O4 and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid.

Molecular Properties

Compound Name4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
PubChem CID165095065
Molecular FormulaC26H34ClN7O4
Molecular Weight544.06 g/mol
Exact Mass543.24
IUPAC Name4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
InChIInChI=1S/C25H32ClN7O2.CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);1H,(H,2,3)/t18?,19?,20-;/m1./s1
InChIKeyXIYIKCAIXOKGTA-VJJOGWKDSA-N
XLogP2.18
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The IUPAC name of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid (CID 165095065) is 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid.
What is the SMILES notation for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The canonical SMILES for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid is CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO.
What is the InChIKey of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
The InChIKey is XIYIKCAIXOKGTA-VJJOGWKDSA-N. The full InChI is InChI=1S/C25H32ClN7O2.CH2O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3;2-1-3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34);1H,(H,2,3)/t18?,19?,20-;/m1./s1.
What are the key properties of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid?
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid has a molecular weight of 544.06 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid is sourced from PubChem (CID 165095065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).