2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C35H36FN9O3 — CID 121262351

IUPAC2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccncc2N)C[C@H]1F
InChIInChI=1S/C35H36FN9O3/c36-29-20-45(35(46)28-7-10-39-19-30(28)38)12-9-32(29)48-31-6-1-23(17-24(31)18-37)34-40-11-8-33(42-34)41-25-2-4-26(5-3-25)43-13-15-44(16-14-43)27-21-47-22-27/h1-8,10-11,17,19,27,29,32H,9,12-16,20-22,38H2,(H,40,41,42)/t29-,32+/m1/s1
InChIKeyCIDWWQCJNZAAIP-PPTMTGTBSA-N
MW649.73 g/mol
LogP3.89
Rot. Bonds8

About 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262351) has the molecular formula C35H36FN9O3 and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262351
Molecular FormulaC35H36FN9O3
Molecular Weight649.73 g/mol
Exact Mass649.29
IUPAC Name2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccncc2N)C[C@H]1F
InChIInChI=1S/C35H36FN9O3/c36-29-20-45(35(46)28-7-10-39-19-30(28)38)12-9-32(29)48-31-6-1-23(17-24(31)18-37)34-40-11-8-33(42-34)41-25-2-4-26(5-3-25)43-13-15-44(16-14-43)27-21-47-22-27/h1-8,10-11,17,19,27,29,32H,9,12-16,20-22,38H2,(H,40,41,42)/t29-,32+/m1/s1
InChIKeyCIDWWQCJNZAAIP-PPTMTGTBSA-N
XLogP3.89
TPSA145.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262351) is 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccncc2N)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is CIDWWQCJNZAAIP-PPTMTGTBSA-N. The full InChI is InChI=1S/C35H36FN9O3/c36-29-20-45(35(46)28-7-10-39-19-30(28)38)12-9-32(29)48-31-6-1-23(17-24(31)18-37)34-40-11-8-33(42-34)41-25-2-4-26(5-3-25)43-13-15-44(16-14-43)27-21-47-22-27/h1-8,10-11,17,19,27,29,32H,9,12-16,20-22,38H2,(H,40,41,42)/t29-,32+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 649.73 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3-aminopyridine-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).