5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

C27H35BrN10O2 — CID 68720741

IUPAC5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
SMILESBrc1cnc(NCCN2CCOCC2)nc1.Nc1cncc(C#Cc2cnc(NCCN3CCOCC3)nc2)c1
InChIInChI=1S/C17H20N6O.C10H15BrN4O/c18-16-9-14(10-19-13-16)1-2-15-11-21-17(22-12-15)20-3-4-23-5-7-24-8-6-23;11-9-7-13-10(14-8-9)12-1-2-15-3-5-16-6-4-15/h9-13H,3-8,18H2,(H,20,21,22);7-8H,1-6H2,(H,12,13,14)
InChIKeySRBMWCSRMIVYCU-UHFFFAOYSA-N
MW611.55 g/mol
LogP1.58
Rot. Bonds8

About 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine (PubChem CID 68720741) has the molecular formula C27H35BrN10O2 and a molecular weight of 611.55 g/mol. Its IUPAC name is 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
PubChem CID68720741
Molecular FormulaC27H35BrN10O2
Molecular Weight611.55 g/mol
Exact Mass610.21
IUPAC Name5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
SMILESBrc1cnc(NCCN2CCOCC2)nc1.Nc1cncc(C#Cc2cnc(NCCN3CCOCC3)nc2)c1
InChIInChI=1S/C17H20N6O.C10H15BrN4O/c18-16-9-14(10-19-13-16)1-2-15-11-21-17(22-12-15)20-3-4-23-5-7-24-8-6-23;11-9-7-13-10(14-8-9)12-1-2-15-3-5-16-6-4-15/h9-13H,3-8,18H2,(H,20,21,22);7-8H,1-6H2,(H,12,13,14)
InChIKeySRBMWCSRMIVYCU-UHFFFAOYSA-N
XLogP1.58
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 24823423
5-N-(3-morpholin-4-ylpropyl)pyridine-3,5-diamine
CID 113423694
5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 59198333
2-N-[2-(azetidin-1-yl)ethyl]pyrimidine-2,5-diamine
CID 164651947
morpholin-4-yl-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]methanone
CID 109252034
4-N-(3,5-dimethylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541072
5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80776953
3-bromo-N-(2-morpholin-4-ylethyl)quinolin-8-amine
CID 116784312
4-[2-(5-bromopyrimidin-2-yl)sulfanylethyl]morpholine
CID 75392958
3-N-methyl-5-N-(2-morpholin-4-ylethyl)pyridine-3,5-diamine
CID 104532718
5-bromo-4-methyl-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 113340018
2-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-2,7-diamine
CID 139811160

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine (CID 68720741) is 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine is Brc1cnc(NCCN2CCOCC2)nc1.Nc1cncc(C#Cc2cnc(NCCN3CCOCC3)nc2)c1.
What is the InChIKey of 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine?
The InChIKey is SRBMWCSRMIVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.C10H15BrN4O/c18-16-9-14(10-19-13-16)1-2-15-11-21-17(22-12-15)20-3-4-23-5-7-24-8-6-23;11-9-7-13-10(14-8-9)12-1-2-15-3-5-16-6-4-15/h9-13H,3-8,18H2,(H,20,21,22);7-8H,1-6H2,(H,12,13,14).
What are the key properties of 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine?
5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine has a molecular weight of 611.55 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-amino-3-pyridinyl)ethynyl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;5-bromo-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 68720741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).