(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H30N10O4 — CID 101068704

About (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 101068704) has the molecular formula C25H30N10O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 101068704
• Molecular Formula: C25H30N10O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.25
• IUPAC Name: (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(N[C@@H](Cn1cnc2c(NN3CCC(CNc4ncc[nH]4)CC3)ncnc21)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C25H30N10O4/c36-23(37)19(32-25(38)39-14-18-4-2-1-3-5-18)13-34-16-31-20-21(29-15-30-22(20)34)33-35-10-6-17(7-11-35)12-28-24-26-8-9-27-24/h1-5,8-9,15-17,19H,6-7,10-14H2,(H,32,38)(H,36,37)(H2,26,27,28)(H,29,30,33)/t19-/m0/s1
• InChIKey: PURVQKIVHCXNME-IBGZPJMESA-N
• XLogP: 2.08
• TPSA: 175.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 101068704) is (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cn1cnc2c(NN3CCC(CNc4ncc[nH]4)CC3)ncnc21)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is PURVQKIVHCXNME-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N10O4/c36-23(37)19(32-25(38)39-14-18-4-2-1-3-5-18)13-34-16-31-20-21(29-15-30-22(20)34)33-35-10-6-17(7-11-35)12-28-24-26-8-9-27-24/h1-5,8-9,15-17,19H,6-7,10-14H2,(H,32,38)(H,36,37)(H2,26,27,28)(H,29,30,33)/t19-/m0/s1.

What are the key properties of (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 534.58 g/mol, XLogP of 2.08, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 101068704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).