1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea

C29H33F2N5O3 — CID 137422946

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1ncc(-c2nc(C3CCOCC3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cn1
InChIInChI=1S/C29H33F2N5O3/c1-15-9-23(26(17-5-7-39-8-6-17)35-25(15)18-13-32-16(2)33-14-18)34-28(38)36-27-19-10-21(30)22(31)11-20(19)29(3,4)12-24(27)37/h9-11,13-14,17,24,27,37H,5-8,12H2,1-4H3,(H2,34,36,38)/t24-,27-/m1/s1
InChIKeyYFBAJNRWLYSVDN-SHQCIBLASA-N
MW537.61 g/mol
LogP5.23
Rot. Bonds4

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea (PubChem CID 137422946) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea
PubChem CID137422946
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1ncc(-c2nc(C3CCOCC3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cn1
InChIInChI=1S/C29H33F2N5O3/c1-15-9-23(26(17-5-7-39-8-6-17)35-25(15)18-13-32-16(2)33-14-18)34-28(38)36-27-19-10-21(30)22(31)11-20(19)29(3,4)12-24(27)37/h9-11,13-14,17,24,27,37H,5-8,12H2,1-4H3,(H2,34,36,38)/t24-,27-/m1/s1
InChIKeyYFBAJNRWLYSVDN-SHQCIBLASA-N
XLogP5.23
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

US10399945, Example 15
CID 137422939
US10399945, Example 44a
CID 137422956
US10399945, Example 61b
CID 137422963
US10399945, Example 62
CID 137422969
US10399945, Example 17
CID 137422976
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422989
US10399945, Example 37a
CID 137422998
US10399945, Example 54
CID 137423021
US10399945, Example 11
CID 137423023
US10399945, Example 38
CID 137423034
US10399945, Example 36
CID 137423098
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137423110

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea (CID 137422946) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea is Cc1ncc(-c2nc(C3CCOCC3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cn1.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea?
The InChIKey is YFBAJNRWLYSVDN-SHQCIBLASA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-15-9-23(26(17-5-7-39-8-6-17)35-25(15)18-13-32-16(2)33-14-18)34-28(38)36-27-19-10-21(30)22(31)11-20(19)29(3,4)12-24(27)37/h9-11,13-14,17,24,27,37H,5-8,12H2,1-4H3,(H2,34,36,38)/t24-,27-/m1/s1.
What are the key properties of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea has a molecular weight of 537.61 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-(oxan-4-yl)-3-pyridinyl]urea is sourced from PubChem (CID 137422946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).