2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide

C21H30N6O2S — CID 122526430

IUPAC2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
SMILESCOCCc1nc(N2CCN(C)CC2)ncc1Sc1cccc(NC(=O)C(C)N)c1
InChIInChI=1S/C21H30N6O2S/c1-15(22)20(28)24-16-5-4-6-17(13-16)30-19-14-23-21(25-18(19)7-12-29-3)27-10-8-26(2)9-11-27/h4-6,13-15H,7-12,22H2,1-3H3,(H,24,28)
InChIKeyUESJBRIBEVWVFV-UHFFFAOYSA-N
MW430.58 g/mol
LogP1.85
Rot. Bonds8

About 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide

2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide (PubChem CID 122526430) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
PubChem CID122526430
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
SMILESCOCCc1nc(N2CCN(C)CC2)ncc1Sc1cccc(NC(=O)C(C)N)c1
InChIInChI=1S/C21H30N6O2S/c1-15(22)20(28)24-16-5-4-6-17(13-16)30-19-14-23-21(25-18(19)7-12-29-3)27-10-8-26(2)9-11-27/h4-6,13-15H,7-12,22H2,1-3H3,(H,24,28)
InChIKeyUESJBRIBEVWVFV-UHFFFAOYSA-N
XLogP1.85
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The IUPAC name of 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide (CID 122526430) is 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide is COCCc1nc(N2CCN(C)CC2)ncc1Sc1cccc(NC(=O)C(C)N)c1.
What is the InChIKey of 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
The InChIKey is UESJBRIBEVWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-15(22)20(28)24-16-5-4-6-17(13-16)30-19-14-23-21(25-18(19)7-12-29-3)27-10-8-26(2)9-11-27/h4-6,13-15H,7-12,22H2,1-3H3,(H,24,28).
What are the key properties of 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide?
2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide has a molecular weight of 430.58 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 122526430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).