1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea

C20H25N7O3 — CID 118000039

IUPAC1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIInChI=1S/C20H25N7O3/c1-21-20(28)23-16-3-2-13(11-22-16)17-24-18(26-4-7-29-8-5-26)15-10-14-12-30-9-6-27(14)19(15)25-17/h2-3,11,14H,4-10,12H2,1H3,(H2,21,22,23,28)/t14-/m1/s1
InChIKeyOATATCIKVHPPTL-CQSZACIVSA-N
MW411.47 g/mol
LogP0.89
Rot. Bonds3

About 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea

1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea (PubChem CID 118000039) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea
PubChem CID118000039
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIInChI=1S/C20H25N7O3/c1-21-20(28)23-16-3-2-13(11-22-16)17-24-18(26-4-7-29-8-5-26)15-10-14-12-30-9-6-27(14)19(15)25-17/h2-3,11,14H,4-10,12H2,1H3,(H2,21,22,23,28)/t14-/m1/s1
InChIKeyOATATCIKVHPPTL-CQSZACIVSA-N
XLogP0.89
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea with MolForge

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Related Compounds

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
CID 123829937
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-ethylurea
CID 89181872
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
1-methyl-3-[4-(4-morpholin-4-ylspiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl)phenyl]urea
CID 58118659
4-[[5-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N-methylbenzamide
CID 68915299
1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea
CID 59239385
N-[5-(6,7-dimethyl-4-morpholin-4-yl-6,7,9,10-tetrahydropurino[9,8-d][1,4]oxazepin-2-yl)-2-pyridinyl]acetamide
CID 146233694
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134
1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 76561296
2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
CID 67514313
1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea
CID 137467722

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea?
The IUPAC name of 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea (CID 118000039) is 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1.
What is the InChIKey of 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea?
The InChIKey is OATATCIKVHPPTL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-21-20(28)23-16-3-2-13(11-22-16)17-24-18(26-4-7-29-8-5-26)15-10-14-12-30-9-6-27(14)19(15)25-17/h2-3,11,14H,4-10,12H2,1H3,(H2,21,22,23,28)/t14-/m1/s1.
What are the key properties of 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea?
1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea has a molecular weight of 411.47 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-[(9R)-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-2-pyridinyl]urea is sourced from PubChem (CID 118000039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).