(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol

C24H26N6O2 — CID 118706427

IUPAC(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
SMILESCOc1cc(C)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-27-30(23)3)21-11-22(26-12-16(2)31)29-24(28-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,28,29)/t16-/m0/s1
InChIKeyGUZKLQHABRPUPO-INIZCTEOSA-N
MW430.51 g/mol
LogP3.72
Rot. Bonds7

About (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol

(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol (PubChem CID 118706427) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
PubChem CID118706427
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
SMILESCOc1cc(C)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-27-30(23)3)21-11-22(26-12-16(2)31)29-24(28-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,28,29)/t16-/m0/s1
InChIKeyGUZKLQHABRPUPO-INIZCTEOSA-N
XLogP3.72
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol (CID 118706427) is (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol is COc1cc(C)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1.
What is the InChIKey of (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is GUZKLQHABRPUPO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-27-30(23)3)21-11-22(26-12-16(2)31)29-24(28-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,28,29)/t16-/m0/s1.
What are the key properties of (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol?
(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 430.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 118706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).