1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H34N6O3 — CID 85472158

IUPAC1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cnn(CC(C)C)c3)n2)c1
InChIInChI=1S/C24H34N6O3/c1-17(2)14-30-15-19(12-27-30)22-11-23(26-8-9-32-4)29-24(28-22)18-6-5-7-21(10-18)33-16-20(31)13-25-3/h5-7,10-12,15,17,20,25,31H,8-9,13-14,16H2,1-4H3,(H,26,28,29)
InChIKeyWGCMOOBVWGKEIF-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.68
Rot. Bonds13

About 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472158) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472158
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cnn(CC(C)C)c3)n2)c1
InChIInChI=1S/C24H34N6O3/c1-17(2)14-30-15-19(12-27-30)22-11-23(26-8-9-32-4)29-24(28-22)18-6-5-7-21(10-18)33-16-20(31)13-25-3/h5-7,10-12,15,17,20,25,31H,8-9,13-14,16H2,1-4H3,(H,26,28,29)
InChIKeyWGCMOOBVWGKEIF-UHFFFAOYSA-N
XLogP2.68
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472158) is 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cnn(CC(C)C)c3)n2)c1.
What is the InChIKey of 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WGCMOOBVWGKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-17(2)14-30-15-19(12-27-30)22-11-23(26-8-9-32-4)29-24(28-22)18-6-5-7-21(10-18)33-16-20(31)13-25-3/h5-7,10-12,15,17,20,25,31H,8-9,13-14,16H2,1-4H3,(H,26,28,29).
What are the key properties of 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 454.58 g/mol, XLogP of 2.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyethylamino)-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).