3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide

C46H52Cl2N14O2 — CID 87952803

IUPAC3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide
SMILESCc1nc(N2CC3CC2CN3)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12.Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN7O.C21H22ClN7O/c1-17-23-24(31-25(28-17)33-14-10-20(11-15-33)32-12-2-3-13-32)27-16-21(30-23)29-22(34)9-6-18-4-7-19(26)8-5-18;1-12-19-20(28-21(25-12)29-11-15-8-16(29)9-23-15)24-10-17(27-19)26-18(30)7-4-13-2-5-14(22)6-3-13/h4-5,7-8,16,20H,2-3,6,9-15H2,1H3,(H,29,30,34);2-3,5-6,10,15-16,23H,4,7-9,11H2,1H3,(H,26,27,30)
InChIKeyFPODQVPOPUUFHN-UHFFFAOYSA-N
MW903.92 g/mol
LogP6.52
Rot. Bonds11

About 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide

3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide (PubChem CID 87952803) has the molecular formula C46H52Cl2N14O2 and a molecular weight of 903.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide
PubChem CID87952803
Molecular FormulaC46H52Cl2N14O2
Molecular Weight903.92 g/mol
Exact Mass902.38
IUPAC Name3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide
SMILESCc1nc(N2CC3CC2CN3)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12.Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN7O.C21H22ClN7O/c1-17-23-24(31-25(28-17)33-14-10-20(11-15-33)32-12-2-3-13-32)27-16-21(30-23)29-22(34)9-6-18-4-7-19(26)8-5-18;1-12-19-20(28-21(25-12)29-11-15-8-16(29)9-23-15)24-10-17(27-19)26-18(30)7-4-13-2-5-14(22)6-3-13/h4-5,7-8,16,20H,2-3,6,9-15H2,1H3,(H,29,30,34);2-3,5-6,10,15-16,23H,4,7-9,11H2,1H3,(H,26,27,30)
InChIKeyFPODQVPOPUUFHN-UHFFFAOYSA-N
XLogP6.52
TPSA183.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.92
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide (CID 87952803) is 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide is Cc1nc(N2CC3CC2CN3)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12.Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)CCc3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide?
The InChIKey is FPODQVPOPUUFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O.C21H22ClN7O/c1-17-23-24(31-25(28-17)33-14-10-20(11-15-33)32-12-2-3-13-32)27-16-21(30-23)29-22(34)9-6-18-4-7-19(26)8-5-18;1-12-19-20(28-21(25-12)29-11-15-8-16(29)9-23-15)24-10-17(27-19)26-18(30)7-4-13-2-5-14(22)6-3-13/h4-5,7-8,16,20H,2-3,6,9-15H2,1H3,(H,29,30,34);2-3,5-6,10,15-16,23H,4,7-9,11H2,1H3,(H,26,27,30).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide?
3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide has a molecular weight of 903.92 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]propanamide is sourced from PubChem (CID 87952803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).