1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea

C21H21N9O2 — CID 44819024

IUPAC1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
SMILESCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C21H21N9O2/c1-29-19-17(27-28-29)20(30-9-11-32-12-10-30)26-18(25-19)14-4-6-15(7-5-14)23-21(31)24-16-3-2-8-22-13-16/h2-8,13H,9-12H2,1H3,(H2,23,24,31)
InChIKeyXBGGERTXBDEQIK-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.30
Rot. Bonds4

About 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea

1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea (PubChem CID 44819024) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
PubChem CID44819024
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
SMILESCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C21H21N9O2/c1-29-19-17(27-28-29)20(30-9-11-32-12-10-30)26-18(25-19)14-4-6-15(7-5-14)23-21(31)24-16-3-2-8-22-13-16/h2-8,13H,9-12H2,1H3,(H2,23,24,31)
InChIKeyXBGGERTXBDEQIK-UHFFFAOYSA-N
XLogP2.30
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea (CID 44819024) is 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea is Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21.
What is the InChIKey of 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The InChIKey is XBGGERTXBDEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-29-19-17(27-28-29)20(30-9-11-32-12-10-30)26-18(25-19)14-4-6-15(7-5-14)23-21(31)24-16-3-2-8-22-13-16/h2-8,13H,9-12H2,1H3,(H2,23,24,31).
What are the key properties of 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea has a molecular weight of 431.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44819024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).