2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide

C28H32N6O2 — CID 162528122

IUPAC2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OC(C)C)ccc2ccc(-c3nccc(C(=O)NC4CCN(C)CC4)n3)cc12
InChIInChI=1S/C28H32N6O2/c1-18(2)36-25-8-7-20-5-6-21(15-23(20)26(25)31-17-19(3)16-29)27-30-12-9-24(33-27)28(35)32-22-10-13-34(4)14-11-22/h5-9,12,15,18,22,31H,3,10-11,13-14,17H2,1-2,4H3,(H,32,35)
InChIKeyQKMKPDCUFIMLMT-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.40
Rot. Bonds8

About 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide

2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide (PubChem CID 162528122) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
PubChem CID162528122
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OC(C)C)ccc2ccc(-c3nccc(C(=O)NC4CCN(C)CC4)n3)cc12
InChIInChI=1S/C28H32N6O2/c1-18(2)36-25-8-7-20-5-6-21(15-23(20)26(25)31-17-19(3)16-29)27-30-12-9-24(33-27)28(35)32-22-10-13-34(4)14-11-22/h5-9,12,15,18,22,31H,3,10-11,13-14,17H2,1-2,4H3,(H,32,35)
InChIKeyQKMKPDCUFIMLMT-UHFFFAOYSA-N
XLogP4.40
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.40
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

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-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527877
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide
CID 162527594
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715
N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
CID 166914815
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
N-(1-methylpiperidin-4-yl)-2-[4-(prop-2-enoylamino)quinolin-6-yl]pyrimidine-4-carboxamide
CID 162526901
6-[7-carbamoyl-8-(2-cyanoprop-2-enylamino)naphthalen-2-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 162526809
3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
CID 167350048
2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
CID 162526624
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide (CID 162528122) is 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide is C=C(C#N)CNc1c(OC(C)C)ccc2ccc(-c3nccc(C(=O)NC4CCN(C)CC4)n3)cc12.
What is the InChIKey of 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide?
The InChIKey is QKMKPDCUFIMLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18(2)36-25-8-7-20-5-6-21(15-23(20)26(25)31-17-19(3)16-29)27-30-12-9-24(33-27)28(35)32-22-10-13-34(4)14-11-22/h5-9,12,15,18,22,31H,3,10-11,13-14,17H2,1-2,4H3,(H,32,35).
What are the key properties of 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide?
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 162528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).