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1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea

C30H34F3N9O4 — CID 166817777

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(COCCN5CCOCC5)c(C(F)(F)F)c4)cc3)nc12
InChIInChI=1S/C30H34F3N9O4/c31-30(32,33)23-17-22(6-3-20(23)18-46-14-9-41-7-12-44-13-8-41)36-29(43)35-21-4-1-19(2-5-21)27-37-24-25(39-40-26(24)34)28(38-27)42-10-15-45-16-11-42/h1-6,17H,7-16,18H2,(H3,34,39,40)(H2,35,36,43)
InChIKeyKFQPGIPLODPRIH-UHFFFAOYSA-N
MW641.66 g/mol
LogP3.95
Rot. Bonds9

About 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 166817777) has the molecular formula C30H34F3N9O4 and a molecular weight of 641.66 g/mol. Its IUPAC name is 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID166817777
Molecular FormulaC30H34F3N9O4
Molecular Weight641.66 g/mol
Exact Mass641.27
IUPAC Name1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(COCCN5CCOCC5)c(C(F)(F)F)c4)cc3)nc12
InChIInChI=1S/C30H34F3N9O4/c31-30(32,33)23-17-22(6-3-20(23)18-46-14-9-41-7-12-44-13-8-41)36-29(43)35-21-4-1-19(2-5-21)27-37-24-25(39-40-26(24)34)28(38-27)42-10-15-45-16-11-42/h1-6,17H,7-16,18H2,(H3,34,39,40)(H2,35,36,43)
InChIKeyKFQPGIPLODPRIH-UHFFFAOYSA-N
XLogP3.95
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.66
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea (CID 166817777) is 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(COCCN5CCOCC5)c(C(F)(F)F)c4)cc3)nc12.
What is the InChIKey of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is KFQPGIPLODPRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O4/c31-30(32,33)23-17-22(6-3-20(23)18-46-14-9-41-7-12-44-13-8-41)36-29(43)35-21-4-1-19(2-5-21)27-37-24-25(39-40-26(24)34)28(38-27)42-10-15-45-16-11-42/h1-6,17H,7-16,18H2,(H3,34,39,40)(H2,35,36,43).
What are the key properties of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 641.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166817777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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