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

C19H32N6O2 — CID 72885897

IUPAC3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cc(N(C)C)ncn3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H32N6O2/c1-22(2)17-12-18(21-14-20-17)25-7-6-16(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-16H,4-11,13H2,1-3H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyYYYOVCLNVFXNOA-CVEARBPZSA-N
MW376.51 g/mol
LogP0.85
Rot. Bonds6

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

3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72885897) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72885897
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cc(N(C)C)ncn3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H32N6O2/c1-22(2)17-12-18(21-14-20-17)25-7-6-16(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-16H,4-11,13H2,1-3H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyYYYOVCLNVFXNOA-CVEARBPZSA-N
XLogP0.85
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72885897) is 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(c3cc(N(C)C)ncn3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is YYYOVCLNVFXNOA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-22(2)17-12-18(21-14-20-17)25-7-6-16(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-16H,4-11,13H2,1-3H3,(H,26,27)/t15-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 376.51 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72885897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).