1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C40H47N7O4 — CID 144837019

IUPAC1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCCN(CC)c1ccc(-c2nccc(C(=O)N[C@H]3CCCc4ccccc43)n2)c(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C40H47N7O4/c1-4-47(5-2)31-16-17-33(37-41-19-18-35(42-37)39(49)43-34-15-9-11-28-10-6-7-14-32(28)34)36(27-31)44-38(48)29-12-8-13-30(26-29)40(50)45(3)20-21-46-22-24-51-25-23-46/h6-8,10,12-14,16-19,26-27,34H,4-5,9,11,15,20-25H2,1-3H3,(H,43,49)(H,44,48)/t34-/m0/s1
InChIKeyVSRXGYOKFTUXQI-UMSFTDKQSA-N
MW689.86 g/mol
LogP5.45
Rot. Bonds12

About 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 144837019) has the molecular formula C40H47N7O4 and a molecular weight of 689.86 g/mol. Its IUPAC name is 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID144837019
Molecular FormulaC40H47N7O4
Molecular Weight689.86 g/mol
Exact Mass689.37
IUPAC Name1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCCN(CC)c1ccc(-c2nccc(C(=O)N[C@H]3CCCc4ccccc43)n2)c(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C40H47N7O4/c1-4-47(5-2)31-16-17-33(37-41-19-18-35(42-37)39(49)43-34-15-9-11-28-10-6-7-14-32(28)34)36(27-31)44-38(48)29-12-8-13-30(26-29)40(50)45(3)20-21-46-22-24-51-25-23-46/h6-8,10,12-14,16-19,26-27,34H,4-5,9,11,15,20-25H2,1-3H3,(H,43,49)(H,44,48)/t34-/m0/s1
InChIKeyVSRXGYOKFTUXQI-UMSFTDKQSA-N
XLogP5.45
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
tert-butyl 3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoate
CID 66586888
1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide
CID 123225353
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,3-thiazole-4-carboxamide
CID 66588178
N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,3-thiazole-4-carboxamide
CID 122525143
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123751981
3-(dimethylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2441074
tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123287719

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 144837019) is 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is CCN(CC)c1ccc(-c2nccc(C(=O)N[C@H]3CCCc4ccccc43)n2)c(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1.
What is the InChIKey of 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is VSRXGYOKFTUXQI-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H47N7O4/c1-4-47(5-2)31-16-17-33(37-41-19-18-35(42-37)39(49)43-34-15-9-11-28-10-6-7-14-32(28)34)36(27-31)44-38(48)29-12-8-13-30(26-29)40(50)45(3)20-21-46-22-24-51-25-23-46/h6-8,10,12-14,16-19,26-27,34H,4-5,9,11,15,20-25H2,1-3H3,(H,43,49)(H,44,48)/t34-/m0/s1.
What are the key properties of 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 689.86 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 144837019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).