(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

C21H23N7O2 — CID 121357760

IUPAC(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H](O)CO)n3)c2)cn1
InChIInChI=1S/C21H23N7O2/c1-27-11-16(7-24-27)14-4-3-5-15(6-14)20-23-10-19(17-8-25-28(2)12-17)21(26-20)22-9-18(30)13-29/h3-8,10-12,18,29-30H,9,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyWWNTVVYKRQBYEQ-SFHVURJKSA-N
MW405.46 g/mol
LogP1.71
Rot. Bonds7

About (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol

(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 121357760) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID121357760
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H](O)CO)n3)c2)cn1
InChIInChI=1S/C21H23N7O2/c1-27-11-16(7-24-27)14-4-3-5-15(6-14)20-23-10-19(17-8-25-28(2)12-17)21(26-20)22-9-18(30)13-29/h3-8,10-12,18,29-30H,9,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyWWNTVVYKRQBYEQ-SFHVURJKSA-N
XLogP1.71
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol (CID 121357760) is (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC[C@H](O)CO)n3)c2)cn1.
What is the InChIKey of (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is WWNTVVYKRQBYEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27-11-16(7-24-27)14-4-3-5-15(6-14)20-23-10-19(17-8-25-28(2)12-17)21(26-20)22-9-18(30)13-29/h3-8,10-12,18,29-30H,9,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol?
(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 405.46 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 121357760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).