(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide

C19H25N7O3S — CID 122526495

IUPAC(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C19H25N7O3S/c1-5-6-14(27)21-13-7-8-20-19(22-13)30-15-16(28-3)23-18(24-17(15)29-4)26-11-9-25(2)10-12-26/h5-8H,9-12H2,1-4H3,(H,20,21,22,27)/b6-5-
InChIKeyNEQAQYRTBUUDRM-WAYWQWQTSA-N
MW431.52 g/mol
LogP1.70
Rot. Bonds7

About (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide

(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide (PubChem CID 122526495) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide
PubChem CID122526495
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C19H25N7O3S/c1-5-6-14(27)21-13-7-8-20-19(22-13)30-15-16(28-3)23-18(24-17(15)29-4)26-11-9-25(2)10-12-26/h5-8H,9-12H2,1-4H3,(H,20,21,22,27)/b6-5-
InChIKeyNEQAQYRTBUUDRM-WAYWQWQTSA-N
XLogP1.70
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide?
The IUPAC name of (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide (CID 122526495) is (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide?
The canonical SMILES for (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide is C/C=C\C(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1.
What is the InChIKey of (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide?
The InChIKey is NEQAQYRTBUUDRM-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-5-6-14(27)21-13-7-8-20-19(22-13)30-15-16(28-3)23-18(24-17(15)29-4)26-11-9-25(2)10-12-26/h5-8H,9-12H2,1-4H3,(H,20,21,22,27)/b6-5-.
What are the key properties of (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide?
(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide is sourced from PubChem (CID 122526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).