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

C20H34N6O2 — CID 72924495

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
SMILESCC(C)Nc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ncn1
InChIInChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m1/s1
InChIKeyJOQWOIPHHJCLIK-SJORKVTESA-N
MW390.53 g/mol
LogP1.60
Rot. Bonds7

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

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid (PubChem CID 72924495) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
PubChem CID72924495
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
SMILESCC(C)Nc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ncn1
InChIInChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m1/s1
InChIKeyJOQWOIPHHJCLIK-SJORKVTESA-N
XLogP1.60
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid (CID 72924495) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid is CC(C)Nc1cc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)ncn1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?
The InChIKey is JOQWOIPHHJCLIK-SJORKVTESA-N. The full InChI is InChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid has a molecular weight of 390.53 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72924495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).