1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

C25H29N7O3 — CID 46884582

IUPAC1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C25H29N7O3/c1-17-16-35-14-11-32(17)24-30-22(29-23(31-24)19-8-12-34-13-9-19)18-4-6-20(7-5-18)27-25(33)28-21-3-2-10-26-15-21/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3,(H2,27,28,33)/t17-/m1/s1
InChIKeyRCOCUXUGYPOUDK-QGZVFWFLSA-N
MW475.55 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46884582) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46884582
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C25H29N7O3/c1-17-16-35-14-11-32(17)24-30-22(29-23(31-24)19-8-12-34-13-9-19)18-4-6-20(7-5-18)27-25(33)28-21-3-2-10-26-15-21/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3,(H2,27,28,33)/t17-/m1/s1
InChIKeyRCOCUXUGYPOUDK-QGZVFWFLSA-N
XLogP3.70
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46884582) is 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(C2CCOCC2)n1.
What is the InChIKey of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is RCOCUXUGYPOUDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-17-16-35-14-11-32(17)24-30-22(29-23(31-24)19-8-12-34-13-9-19)18-4-6-20(7-5-18)27-25(33)28-21-3-2-10-26-15-21/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3,(H2,27,28,33)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 475.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).