3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

C32H34F3N9O3 — CID 139534892

IUPAC3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34F3N9O3/c1-46-30-38-15-22(16-39-30)21-7-12-27(36-14-21)44(31(45)40-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)42-29-37-17-26(32(33,34)35)28(43-29)41-24-18-47-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,40,45)(H2,37,41,42,43)
InChIKeyHHFDIEWWHOUWLP-UHFFFAOYSA-N
MW649.68 g/mol
LogP5.31
Rot. Bonds10

About 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 139534892) has the molecular formula C32H34F3N9O3 and a molecular weight of 649.68 g/mol. Its IUPAC name is 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID139534892
Molecular FormulaC32H34F3N9O3
Molecular Weight649.68 g/mol
Exact Mass649.27
IUPAC Name3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34F3N9O3/c1-46-30-38-15-22(16-39-30)21-7-12-27(36-14-21)44(31(45)40-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)42-29-37-17-26(32(33,34)35)28(43-29)41-24-18-47-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,40,45)(H2,37,41,42,43)
InChIKeyHHFDIEWWHOUWLP-UHFFFAOYSA-N
XLogP5.31
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (CID 139534892) is 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(NC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is HHFDIEWWHOUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N9O3/c1-46-30-38-15-22(16-39-30)21-7-12-27(36-14-21)44(31(45)40-13-20-5-3-2-4-6-20)25-10-8-23(9-11-25)42-29-37-17-26(32(33,34)35)28(43-29)41-24-18-47-19-24/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H,40,45)(H2,37,41,42,43).
What are the key properties of 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 649.68 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 139534892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).