(2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

C21H24N6O6 — CID 135773438

About (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

(2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (PubChem CID 135773438) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
• PubChem CID: 135773438
• Molecular Formula: C21H24N6O6
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.18
• IUPAC Name: (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc3c(c1)CN([C@H](CCC(=O)O)C(=O)O)C3=O)CN2
• InChI: InChI=1S/C21H24N6O6/c22-21-25-17-14(18(30)26-21)5-10(8-24-17)7-23-12-1-2-13-11(6-12)9-27(19(13)31)15(20(32)33)3-4-16(28)29/h1-2,6,10,15,23H,3-5,7-9H2,(H,28,29)(H,32,33)(H4,22,24,25,26,30)/t10?,15-/m1/s1
• InChIKey: SRMMXYVBSDDVLL-GENIYJEYSA-N
• XLogP: 0.32
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The IUPAC name of (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (CID 135773438) is (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

What is the SMILES notation for (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The canonical SMILES for (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc3c(c1)CN([C@H](CCC(=O)O)C(=O)O)C3=O)CN2.

What is the InChIKey of (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

The InChIKey is SRMMXYVBSDDVLL-GENIYJEYSA-N. The full InChI is InChI=1S/C21H24N6O6/c22-21-25-17-14(18(30)26-21)5-10(8-24-17)7-23-12-1-2-13-11(6-12)9-27(19(13)31)15(20(32)33)3-4-16(28)29/h1-2,6,10,15,23H,3-5,7-9H2,(H,28,29)(H,32,33)(H4,22,24,25,26,30)/t10?,15-/m1/s1.

What are the key properties of (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?

(2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid has a molecular weight of 456.46 g/mol, XLogP of 0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is sourced from PubChem (CID 135773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).