1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

C25H28N8O3 — CID 46884548

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C25H28N8O3/c1-16-14-35-10-9-32(16)23-29-22(30-24(31-23)33-13-21-11-20(33)15-36-21)17-4-6-18(7-5-17)27-25(34)28-19-3-2-8-26-12-19/h2-8,12,16,20-21H,9-11,13-15H2,1H3,(H2,27,28,34)/t16-,20+,21+/m1/s1
InChIKeyXMMFMVWGYWXPAF-CZAAIQMYSA-N
MW488.55 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46884548) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46884548
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C25H28N8O3/c1-16-14-35-10-9-32(16)23-29-22(30-24(31-23)33-13-21-11-20(33)15-36-21)17-4-6-18(7-5-17)27-25(34)28-19-3-2-8-26-12-19/h2-8,12,16,20-21H,9-11,13-15H2,1H3,(H2,27,28,34)/t16-,20+,21+/m1/s1
InChIKeyXMMFMVWGYWXPAF-CZAAIQMYSA-N
XLogP2.78
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46884548) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is XMMFMVWGYWXPAF-CZAAIQMYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-16-14-35-10-9-32(16)23-29-22(30-24(31-23)33-13-21-11-20(33)15-36-21)17-4-6-18(7-5-17)27-25(34)28-19-3-2-8-26-12-19/h2-8,12,16,20-21H,9-11,13-15H2,1H3,(H2,27,28,34)/t16-,20+,21+/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 488.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).