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

C23H23N9O2 — CID 44819199

IUPAC1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H23N9O2/c33-23(26-17-2-1-9-24-14-17)25-16-5-3-15(4-6-16)20-27-21(31-10-12-34-13-11-31)19-22(28-20)32(30-29-19)18-7-8-18/h1-6,9,14,18H,7-8,10-13H2,(H2,25,26,33)
InChIKeyOVMBAIROGFJDTQ-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.10
Rot. Bonds5

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

1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea (PubChem CID 44819199) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
PubChem CID44819199
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H23N9O2/c33-23(26-17-2-1-9-24-14-17)25-16-5-3-15(4-6-16)20-27-21(31-10-12-34-13-11-31)19-22(28-20)32(30-29-19)18-7-8-18/h1-6,9,14,18H,7-8,10-13H2,(H2,25,26,33)
InChIKeyOVMBAIROGFJDTQ-UHFFFAOYSA-N
XLogP3.10
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Riociguat
CID 11304743
Apy0201
CID 56927660
Nelociguat
CID 11690019
Bay-41-8543
CID 9953906
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea (CID 44819199) is 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
The InChIKey is OVMBAIROGFJDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c33-23(26-17-2-1-9-24-14-17)25-16-5-3-15(4-6-16)20-27-21(31-10-12-34-13-11-31)19-22(28-20)32(30-29-19)18-7-8-18/h1-6,9,14,18H,7-8,10-13H2,(H2,25,26,33).
What are the key properties of 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea?
1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea has a molecular weight of 457.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44819199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).