1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H56N8O5 — CID 162192597

IUPAC1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN(CCOC)CCOC)n4)c4ccccc43)cn12
InChIInChI=1S/C40H56N8O5/c1-8-27(9-2)38-46-45-36-19-16-28(26-48(36)38)53-33-18-17-31(29-13-10-11-14-30(29)33)41-39(50)44-35-25-34(40(3,4)5)42-37(43-35)32(49)15-12-20-47(21-23-51-6)22-24-52-7/h10-11,13-14,16,19,25-27,31,33H,8-9,12,15,17-18,20-24H2,1-7H3,(H2,41,42,43,44,50)/t31-,33+/m0/s1
InChIKeyZQMXAMQEIODURZ-CQTOTRCISA-N
MW728.94 g/mol
LogP7.05
Rot. Bonds18

About 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 162192597) has the molecular formula C40H56N8O5 and a molecular weight of 728.94 g/mol. Its IUPAC name is 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID162192597
Molecular FormulaC40H56N8O5
Molecular Weight728.94 g/mol
Exact Mass728.44
IUPAC Name1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN(CCOC)CCOC)n4)c4ccccc43)cn12
InChIInChI=1S/C40H56N8O5/c1-8-27(9-2)38-46-45-36-19-16-28(26-48(36)38)53-33-18-17-31(29-13-10-11-14-30(29)33)41-39(50)44-35-25-34(40(3,4)5)42-37(43-35)32(49)15-12-20-47(21-23-51-6)22-24-52-7/h10-11,13-14,16,19,25-27,31,33H,8-9,12,15,17-18,20-24H2,1-7H3,(H2,41,42,43,44,50)/t31-,33+/m0/s1
InChIKeyZQMXAMQEIODURZ-CQTOTRCISA-N
XLogP7.05
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 162192597) is 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CCC(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN(CCOC)CCOC)n4)c4ccccc43)cn12.
What is the InChIKey of 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is ZQMXAMQEIODURZ-CQTOTRCISA-N. The full InChI is InChI=1S/C40H56N8O5/c1-8-27(9-2)38-46-45-36-19-16-28(26-48(36)38)53-33-18-17-31(29-13-10-11-14-30(29)33)41-39(50)44-35-25-34(40(3,4)5)42-37(43-35)32(49)15-12-20-47(21-23-51-6)22-24-52-7/h10-11,13-14,16,19,25-27,31,33H,8-9,12,15,17-18,20-24H2,1-7H3,(H2,41,42,43,44,50)/t31-,33+/m0/s1.
What are the key properties of 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 728.94 g/mol, XLogP of 7.05, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 162192597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).