3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C17H29N7O2 — CID 72933567

IUPAC3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cc(N)nc(N)n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H29N7O2/c1-22-6-8-23(9-7-22)13-4-5-24(11-12(13)2-3-16(25)26)15-10-14(18)20-17(19)21-15/h10,12-13H,2-9,11H2,1H3,(H,25,26)(H4,18,19,20,21)/t12-,13+/m1/s1
InChIKeyGAPHTTVQGBITFM-OLZOCXBDSA-N
MW363.47 g/mol
LogP-0.05
Rot. Bonds5

About 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72933567) has the molecular formula C17H29N7O2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72933567
Molecular FormulaC17H29N7O2
Molecular Weight363.47 g/mol
Exact Mass363.24
IUPAC Name3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cc(N)nc(N)n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H29N7O2/c1-22-6-8-23(9-7-22)13-4-5-24(11-12(13)2-3-16(25)26)15-10-14(18)20-17(19)21-15/h10,12-13H,2-9,11H2,1H3,(H,25,26)(H4,18,19,20,21)/t12-,13+/m1/s1
InChIKeyGAPHTTVQGBITFM-OLZOCXBDSA-N
XLogP-0.05
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72933567) is 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(c3cc(N)nc(N)n3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is GAPHTTVQGBITFM-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H29N7O2/c1-22-6-8-23(9-7-22)13-4-5-24(11-12(13)2-3-16(25)26)15-10-14(18)20-17(19)21-15/h10,12-13H,2-9,11H2,1H3,(H,25,26)(H4,18,19,20,21)/t12-,13+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 363.47 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72933567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).