4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

C20H24N6O2 — CID 95557701

IUPAC4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESCC(=O)N[C@H]1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1
InChIInChI=1S/C20H24N6O2/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27)/t15-/m0/s1
InChIKeyGSGSVMSVTOKNBJ-HNNXBMFYSA-N
MW380.45 g/mol
LogP0.60
Rot. Bonds4

About 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (PubChem CID 95557701) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
PubChem CID95557701
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESCC(=O)N[C@H]1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1
InChIInChI=1S/C20H24N6O2/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27)/t15-/m0/s1
InChIKeyGSGSVMSVTOKNBJ-HNNXBMFYSA-N
XLogP0.60
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (CID 95557701) is 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is CC(=O)N[C@H]1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1.
What is the InChIKey of 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The InChIKey is GSGSVMSVTOKNBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27)/t15-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide has a molecular weight of 380.45 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 95557701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).