[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol

C21H21N7O2 — CID 174345548

IUPAC[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol
SMILESCOc1c(Nc2nc(Nc3cnn(C)c3)ncc2CO)cccc1-c1ccccn1
InChIInChI=1S/C21H21N7O2/c1-28-12-15(11-24-28)25-21-23-10-14(13-29)20(27-21)26-18-8-5-6-16(19(18)30-2)17-7-3-4-9-22-17/h3-12,29H,13H2,1-2H3,(H2,23,25,26,27)
InChIKeyJMWYTCQNAVHIBT-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.26
Rot. Bonds7

About [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol

[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol (PubChem CID 174345548) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol
PubChem CID174345548
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol
SMILESCOc1c(Nc2nc(Nc3cnn(C)c3)ncc2CO)cccc1-c1ccccn1
InChIInChI=1S/C21H21N7O2/c1-28-12-15(11-24-28)25-21-23-10-14(13-29)20(27-21)26-18-8-5-6-16(19(18)30-2)17-7-3-4-9-22-17/h3-12,29H,13H2,1-2H3,(H2,23,25,26,27)
InChIKeyJMWYTCQNAVHIBT-UHFFFAOYSA-N
XLogP3.26
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol?
The IUPAC name of [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol (CID 174345548) is [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol.
What is the SMILES notation for [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol?
The canonical SMILES for [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol is COc1c(Nc2nc(Nc3cnn(C)c3)ncc2CO)cccc1-c1ccccn1.
What is the InChIKey of [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol?
The InChIKey is JMWYTCQNAVHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-28-12-15(11-24-28)25-21-23-10-14(13-29)20(27-21)26-18-8-5-6-16(19(18)30-2)17-7-3-4-9-22-17/h3-12,29H,13H2,1-2H3,(H2,23,25,26,27).
What are the key properties of [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol?
[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol has a molecular weight of 403.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol is sourced from PubChem (CID 174345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).