6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide

C28H34N6O3 — CID 156811969

IUPAC6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide
SMILESCCN(CCCC#N)c1cc(C(=O)Nc2cc(O)cc3ccccc23)nc(OCCC2CCCN2C)n1
InChIInChI=1S/C28H34N6O3/c1-3-34(15-7-6-13-29)26-19-25(31-28(32-26)37-16-12-21-10-8-14-33(21)2)27(36)30-24-18-22(35)17-20-9-4-5-11-23(20)24/h4-5,9,11,17-19,21,35H,3,6-8,10,12,14-16H2,1-2H3,(H,30,36)
InChIKeyBBQIIGILPLBPMT-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.58
Rot. Bonds11

About 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide

6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide (PubChem CID 156811969) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide
PubChem CID156811969
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide
SMILESCCN(CCCC#N)c1cc(C(=O)Nc2cc(O)cc3ccccc23)nc(OCCC2CCCN2C)n1
InChIInChI=1S/C28H34N6O3/c1-3-34(15-7-6-13-29)26-19-25(31-28(32-26)37-16-12-21-10-8-14-33(21)2)27(36)30-24-18-22(35)17-20-9-4-5-11-23(20)24/h4-5,9,11,17-19,21,35H,3,6-8,10,12,14-16H2,1-2H3,(H,30,36)
InChIKeyBBQIIGILPLBPMT-UHFFFAOYSA-N
XLogP4.58
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide?
The IUPAC name of 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide (CID 156811969) is 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide is CCN(CCCC#N)c1cc(C(=O)Nc2cc(O)cc3ccccc23)nc(OCCC2CCCN2C)n1.
What is the InChIKey of 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide?
The InChIKey is BBQIIGILPLBPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-3-34(15-7-6-13-29)26-19-25(31-28(32-26)37-16-12-21-10-8-14-33(21)2)27(36)30-24-18-22(35)17-20-9-4-5-11-23(20)24/h4-5,9,11,17-19,21,35H,3,6-8,10,12,14-16H2,1-2H3,(H,30,36).
What are the key properties of 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide?
6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 156811969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).