N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide

C31H39N5O2 — CID 121438790

IUPACN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C(C)(C)N)cc3)nn2)CC1
InChIInChI=1S/C31H39N5O2/c1-20(2)30(38)33-25-16-10-21(11-17-25)18-28(37)34-27-19-26(22-8-6-5-7-9-22)29(36-35-27)23-12-14-24(15-13-23)31(3,4)32/h5-9,12-15,19-21,25H,10-11,16-18,32H2,1-4H3,(H,33,38)(H,34,35,37)
InChIKeyKMBIUAWLKIHMJM-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.66
Rot. Bonds8

About N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide

N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide (PubChem CID 121438790) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide
PubChem CID121438790
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC NameN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C(C)(C)N)cc3)nn2)CC1
InChIInChI=1S/C31H39N5O2/c1-20(2)30(38)33-25-16-10-21(11-17-25)18-28(37)34-27-19-26(22-8-6-5-7-9-22)29(36-35-27)23-12-14-24(15-13-23)31(3,4)32/h5-9,12-15,19-21,25H,10-11,16-18,32H2,1-4H3,(H,33,38)(H,34,35,37)
InChIKeyKMBIUAWLKIHMJM-UHFFFAOYSA-N
XLogP5.66
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89596759
CID 89596759
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CID 141463746
CID 141463746
CID 156527073
CID 156527073
CID 49860490
CID 49860490
CID 118622458
CID 118622458
CID 24955953
CID 24955953
CID 139558765
CID 139558765
CID 58447710
CID 58447710
CID 49860479
CID 49860479
CID 145962733
CID 145962733
CID 155523538
CID 155523538

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide?
The IUPAC name of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide (CID 121438790) is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide is CC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C(C)(C)N)cc3)nn2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide?
The InChIKey is KMBIUAWLKIHMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-20(2)30(38)33-25-16-10-21(11-17-25)18-28(37)34-27-19-26(22-8-6-5-7-9-22)29(36-35-27)23-12-14-24(15-13-23)31(3,4)32/h5-9,12-15,19-21,25H,10-11,16-18,32H2,1-4H3,(H,33,38)(H,34,35,37).
What are the key properties of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide?
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide has a molecular weight of 513.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 121438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).