N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide

C29H34N6O2 — CID 167349985

IUPACN-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OCC)ccc2ccc([C@@H]3C[C@@H](N(C)C)CC[C@@H]3NC(=O)c3ccncn3)cc12
InChIInChI=1S/C29H34N6O2/c1-5-37-27-11-8-20-6-7-21(14-24(20)28(27)32-17-19(2)16-30)23-15-22(35(3)4)9-10-25(23)34-29(36)26-12-13-31-18-33-26/h6-8,11-14,18,22-23,25,32H,2,5,9-10,15,17H2,1,3-4H3,(H,34,36)/t22-,23-,25-/m0/s1
InChIKeyVRBZRWIJLOZTKY-LSQMVHIFSA-N
MW498.63 g/mol
LogP4.52
Rot. Bonds9

About N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide

N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 167349985) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide
PubChem CID167349985
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC NameN-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OCC)ccc2ccc([C@@H]3C[C@@H](N(C)C)CC[C@@H]3NC(=O)c3ccncn3)cc12
InChIInChI=1S/C29H34N6O2/c1-5-37-27-11-8-20-6-7-21(14-24(20)28(27)32-17-19(2)16-30)23-15-22(35(3)4)9-10-25(23)34-29(36)26-12-13-31-18-33-26/h6-8,11-14,18,22-23,25,32H,2,5,9-10,15,17H2,1,3-4H3,(H,34,36)/t22-,23-,25-/m0/s1
InChIKeyVRBZRWIJLOZTKY-LSQMVHIFSA-N
XLogP4.52
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide
CID 167350018
2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
CID 162527168
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 162528122
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]pyrimidine-4-carboxamide
CID 110125140
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
CID 162526568
2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
CID 162526624
N-(2-fluorocyclopentyl)pyrimidine-4-carboxamide
CID 126856421
N,N-dimethyl-3-oxo-3-pyrimidin-4-ylpropanamide
CID 22925240

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide (CID 167349985) is N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide is C=C(C#N)CNc1c(OCC)ccc2ccc([C@@H]3C[C@@H](N(C)C)CC[C@@H]3NC(=O)c3ccncn3)cc12.
What is the InChIKey of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide?
The InChIKey is VRBZRWIJLOZTKY-LSQMVHIFSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-5-37-27-11-8-20-6-7-21(14-24(20)28(27)32-17-19(2)16-30)23-15-22(35(3)4)9-10-25(23)34-29(36)26-12-13-31-18-33-26/h6-8,11-14,18,22-23,25,32H,2,5,9-10,15,17H2,1,3-4H3,(H,34,36)/t22-,23-,25-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide?
N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-ethoxynaphthalen-2-yl]-4-(dimethylamino)cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 167349985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).