4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane

C23H29N5O2S — CID 158374301

About 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane

4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane (PubChem CID 158374301) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane.

Molecular Properties

• Compound Name: 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
• PubChem CID: 158374301
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
• SMILES: CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(CN)cc3)ncn2)c(OC)c1.S
• InChI: InChI=1S/C23H27N5O2.H2S/c1-15(19-9-8-18(23(29)25-2)10-21(19)30-3)13-26-22-11-20(27-14-28-22)17-6-4-16(12-24)5-7-17;/h4-11,14-15H,12-13,24H2,1-3H3,(H,25,29)(H,26,27,28);1H2/t15-;/m1./s1
• InChIKey: GUZUDGDIPOXPJB-XFULWGLBSA-N
• XLogP: 3.30
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane?

The IUPAC name of 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane (CID 158374301) is 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane.

What is the SMILES notation for 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane?

The canonical SMILES for 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(CN)cc3)ncn2)c(OC)c1.S.

What is the InChIKey of 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane?

The InChIKey is GUZUDGDIPOXPJB-XFULWGLBSA-N. The full InChI is InChI=1S/C23H27N5O2.H2S/c1-15(19-9-8-18(23(29)25-2)10-21(19)30-3)13-26-22-11-20(27-14-28-22)17-6-4-16(12-24)5-7-17;/h4-11,14-15H,12-13,24H2,1-3H3,(H,25,29)(H,26,27,28);1H2/t15-;/m1./s1.

What are the key properties of 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane?

4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane has a molecular weight of 439.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane is sourced from PubChem (CID 158374301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).