(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H38N8O4S — CID 171360753

IUPAC(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)NN1.C[C@H](O)C(=O)O
InChIInChI=1S/C23H32N8OS.C3H6O3/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16;1-2(4)3(5)6/h5-8,14-16,20,28-29H,3-4,9-13H2,1-2H3,(H,24,32)(H,25,26,27);2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyFBZYFEWVEPSPFO-WNQIDUERSA-N
MW558.71 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 171360753) has the molecular formula C26H38N8O4S and a molecular weight of 558.71 g/mol. Its IUPAC name is (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound Name(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID171360753
Molecular FormulaC26H38N8O4S
Molecular Weight558.71 g/mol
Exact Mass558.27
IUPAC Name(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC1CC(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)NN1.C[C@H](O)C(=O)O
InChIInChI=1S/C23H32N8OS.C3H6O3/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16;1-2(4)3(5)6/h5-8,14-16,20,28-29H,3-4,9-13H2,1-2H3,(H,24,32)(H,25,26,27);2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyFBZYFEWVEPSPFO-WNQIDUERSA-N
XLogP1.80
TPSA154.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methylpyrazolidin-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 171036322
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10095309
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630
bis(N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide);[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
CID 159884069
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10480447
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 171360753) is (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CC1CC(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)NN1.C[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is FBZYFEWVEPSPFO-WNQIDUERSA-N. The full InChI is InChI=1S/C23H32N8OS.C3H6O3/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16;1-2(4)3(5)6/h5-8,14-16,20,28-29H,3-4,9-13H2,1-2H3,(H,24,32)(H,25,26,27);2,4H,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 558.71 g/mol, XLogP of 1.80, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 171360753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).