(2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C30H39N9O3 — CID 151439822

About (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 151439822) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 151439822
• Molecular Formula: C30H39N9O3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.32
• IUPAC Name: (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cnn(C)c12)C(=O)O
• InChI: InChI=1S/C30H39N9O3/c1-21-26(9-6-13-31-21)42-18-17-39(15-4-3-8-23-11-10-22-7-5-14-32-28(22)36-23)16-12-24(30(40)41)37-29-27-25(33-20-34-29)19-35-38(27)2/h6,9-11,13,19-20,24H,3-5,7-8,12,14-18H2,1-2H3,(H,32,36)(H,40,41)(H,33,34,37)/t24-/m0/s1
• InChIKey: PEHAUABXXAVVIX-DEOSSOPVSA-N
• XLogP: 3.48
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 151439822) is (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cnn(C)c12)C(=O)O.

What is the InChIKey of (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is PEHAUABXXAVVIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-21-26(9-6-13-31-21)42-18-17-39(15-4-3-8-23-11-10-22-7-5-14-32-28(22)36-23)16-12-24(30(40)41)37-29-27-25(33-20-34-29)19-35-38(27)2/h6,9-11,13,19-20,24H,3-5,7-8,12,14-18H2,1-2H3,(H,32,36)(H,40,41)(H,33,34,37)/t24-/m0/s1.

What are the key properties of (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 573.70 g/mol, XLogP of 3.48, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 151439822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).