3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

C20H29N5O2S — CID 72935741

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESCc1csc2c(N3CC[C@H](N4CCN(C)CC4)[C@H](CCC(=O)O)C3)ncnc12
InChIInChI=1S/C20H29N5O2S/c1-14-12-28-19-18(14)21-13-22-20(19)25-6-5-16(15(11-25)3-4-17(26)27)24-9-7-23(2)8-10-24/h12-13,15-16H,3-11H2,1-2H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyJLPVRIWYHOHYQC-CVEARBPZSA-N
MW403.55 g/mol
LogP2.31
Rot. Bonds5

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid (PubChem CID 72935741) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
PubChem CID72935741
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESCc1csc2c(N3CC[C@H](N4CCN(C)CC4)[C@H](CCC(=O)O)C3)ncnc12
InChIInChI=1S/C20H29N5O2S/c1-14-12-28-19-18(14)21-13-22-20(19)25-6-5-16(15(11-25)3-4-17(26)27)24-9-7-23(2)8-10-24/h12-13,15-16H,3-11H2,1-2H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyJLPVRIWYHOHYQC-CVEARBPZSA-N
XLogP2.31
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid (CID 72935741) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid is Cc1csc2c(N3CC[C@H](N4CCN(C)CC4)[C@H](CCC(=O)O)C3)ncnc12.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The InChIKey is JLPVRIWYHOHYQC-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-14-12-28-19-18(14)21-13-22-20(19)25-6-5-16(15(11-25)3-4-17(26)27)24-9-7-23(2)8-10-24/h12-13,15-16H,3-11H2,1-2H3,(H,26,27)/t15-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid has a molecular weight of 403.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 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-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72935741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).