4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine

C25H27N7O — CID 144686744

IUPAC4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine
SMILESC#Cc1cc(-c2ccnc(Nc3ccnc(CN4CCOCC4)c3)n2)cnc1N1CCCC1
InChIInChI=1S/C25H27N7O/c1-2-19-15-20(17-28-24(19)32-9-3-4-10-32)23-6-8-27-25(30-23)29-21-5-7-26-22(16-21)18-31-11-13-33-14-12-31/h1,5-8,15-17H,3-4,9-14,18H2,(H,26,27,29,30)
InChIKeyYKNMGZFQQDQCEH-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.09
Rot. Bonds6

About 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine

4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine (PubChem CID 144686744) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine
PubChem CID144686744
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine
SMILESC#Cc1cc(-c2ccnc(Nc3ccnc(CN4CCOCC4)c3)n2)cnc1N1CCCC1
InChIInChI=1S/C25H27N7O/c1-2-19-15-20(17-28-24(19)32-9-3-4-10-32)23-6-8-27-25(30-23)29-21-5-7-26-22(16-21)18-31-11-13-33-14-12-31/h1,5-8,15-17H,3-4,9-14,18H2,(H,26,27,29,30)
InChIKeyYKNMGZFQQDQCEH-UHFFFAOYSA-N
XLogP3.09
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

2-(cyclopentylamino)-5-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78323515
5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 144686765
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
5-[2-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 78322874
5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 123538759
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine
CID 144686745
(2S)-N-[5-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 90369680
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(2-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158310104

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine (CID 144686744) is 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine is C#Cc1cc(-c2ccnc(Nc3ccnc(CN4CCOCC4)c3)n2)cnc1N1CCCC1.
What is the InChIKey of 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine?
The InChIKey is YKNMGZFQQDQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-2-19-15-20(17-28-24(19)32-9-3-4-10-32)23-6-8-27-25(30-23)29-21-5-7-26-22(16-21)18-31-11-13-33-14-12-31/h1,5-8,15-17H,3-4,9-14,18H2,(H,26,27,29,30).
What are the key properties of 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine?
4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine has a molecular weight of 441.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethynyl-6-pyrrolidin-1-yl-3-pyridinyl)-N-[2-(morpholin-4-ylmethyl)-4-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 144686744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).