N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide

C22H29N5O3S — CID 66973681

IUPACN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H29N5O3S/c1-26-10-12-27(13-11-26)22-24-20(29-2)18(21(25-22)30-3)31-17-9-5-8-16(14-17)23-19(28)15-6-4-7-15/h5,8-9,14-15H,4,6-7,10-13H2,1-3H3,(H,23,28)
InChIKeyNPWFABLIZANZRK-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.14
Rot. Bonds7

About N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide

N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide (PubChem CID 66973681) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide
PubChem CID66973681
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide
SMILESCOc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H29N5O3S/c1-26-10-12-27(13-11-26)22-24-20(29-2)18(21(25-22)30-3)31-17-9-5-8-16(14-17)23-19(28)15-6-4-7-15/h5,8-9,14-15H,4,6-7,10-13H2,1-3H3,(H,23,28)
InChIKeyNPWFABLIZANZRK-UHFFFAOYSA-N
XLogP3.14
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]benzamide
CID 66973732
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]prop-2-enamide
CID 68381094
N-[3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylphenyl]prop-2-enamide
CID 76322052
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]propanamide
CID 66973860
2-amino-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 66973914
2-amino-N-[3-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 68381061
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 68381161
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]-2-methylprop-2-enamide
CID 76322053
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-3-enamide
CID 76329247
N-[3-(2-fluoro-4,6-dimethoxypyrimidin-5-yl)sulfanylphenyl]propanamide
CID 66973825
N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide
CID 66973726
N-[3-(2-amino-4,6-dimethoxypyrimidin-5-yl)sulfanylphenyl]propanamide
CID 66973746

Frequently Asked Questions

What is the IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide (CID 66973681) is N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide is COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide?
The InChIKey is NPWFABLIZANZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-26-10-12-27(13-11-26)22-24-20(29-2)18(21(25-22)30-3)31-17-9-5-8-16(14-17)23-19(28)15-6-4-7-15/h5,8-9,14-15H,4,6-7,10-13H2,1-3H3,(H,23,28).
What are the key properties of N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide?
N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]cyclobutanecarboxamide is sourced from PubChem (CID 66973681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).