2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine

C25H35N7O6 — CID 171036322

IUPAC2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)NN1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H29N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,15-16,20,25-26H,10-14H2,1-2H3,(H,22,23,24);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYYPSVAMFGCPSOC-UHFFFAOYSA-N
MW529.60 g/mol
LogP-0.10
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine

2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine (PubChem CID 171036322) has the molecular formula C25H35N7O6 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
PubChem CID171036322
Molecular FormulaC25H35N7O6
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC Name2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)NN1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H29N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,15-16,20,25-26H,10-14H2,1-2H3,(H,22,23,24);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYYPSVAMFGCPSOC-UHFFFAOYSA-N
XLogP-0.10
TPSA183.41 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 171360753
2-(4-chloro-3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)pyrimidin-4-amine
CID 91970524
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
CID 137146950
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine (CID 171036322) is 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine is CC1CC(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)NN1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
The InChIKey is YYPSVAMFGCPSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,15-16,20,25-26H,10-14H2,1-2H3,(H,22,23,24);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine?
2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine has a molecular weight of 529.60 g/mol, XLogP of -0.10, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine is sourced from PubChem (CID 171036322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).