(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol

C25H28N8O — CID 171517385

IUPAC(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESCN1CCN(c2cccc(-n3cc(-c4ccnc(N[C@H](CO)c5ccccc5)n4)cn3)n2)CC1
InChIInChI=1S/C25H28N8O/c1-31-12-14-32(15-13-31)23-8-5-9-24(30-23)33-17-20(16-27-33)21-10-11-26-25(28-21)29-22(18-34)19-6-3-2-4-7-19/h2-11,16-17,22,34H,12-15,18H2,1H3,(H,26,28,29)/t22-/m1/s1
InChIKeyRPGMVQOJAHPEKR-JOCHJYFZSA-N
MW456.55 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol

(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol (PubChem CID 171517385) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
PubChem CID171517385
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESCN1CCN(c2cccc(-n3cc(-c4ccnc(N[C@H](CO)c5ccccc5)n4)cn3)n2)CC1
InChIInChI=1S/C25H28N8O/c1-31-12-14-32(15-13-31)23-8-5-9-24(30-23)33-17-20(16-27-33)21-10-11-26-25(28-21)29-22(18-34)19-6-3-2-4-7-19/h2-11,16-17,22,34H,12-15,18H2,1H3,(H,26,28,29)/t22-/m1/s1
InChIKeyRPGMVQOJAHPEKR-JOCHJYFZSA-N
XLogP2.62
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-difluorophenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517462
2-(2-methoxy-6-methylphenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517360
N-[(1S)-3-imidazol-1-yl-1-phenylpropyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 96570859
4-(1-methylpyrazol-4-yl)-N-phenylpyrimidin-2-amine
CID 104609504
4-(1-phenylpyrazol-4-yl)-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine
CID 46992450
2-[(4-methoxypyrimidin-2-yl)amino]-2-phenylethanol
CID 112689970
4-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 46992065
4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]pyrimidin-2-amine
CID 31161035
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-pyridin-4-ylpropan-2-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 154891214
4-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890728
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
2-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 171517278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol (CID 171517385) is (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol is CN1CCN(c2cccc(-n3cc(-c4ccnc(N[C@H](CO)c5ccccc5)n4)cn3)n2)CC1.
What is the InChIKey of (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The InChIKey is RPGMVQOJAHPEKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N8O/c1-31-12-14-32(15-13-31)23-8-5-9-24(30-23)33-17-20(16-27-33)21-10-11-26-25(28-21)29-22(18-34)19-6-3-2-4-7-19/h2-11,16-17,22,34H,12-15,18H2,1H3,(H,26,28,29)/t22-/m1/s1.
What are the key properties of (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
(2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol has a molecular weight of 456.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 171517385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).