2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

About 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158294909) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID	158294909
Molecular Formula	C36H39FN8O3
Molecular Weight	650.76 g/mol
Exact Mass	650.31
IUPAC Name	2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILES	CC1(C)CN(C(=O)C2=CC=NC2)C[C@@H](F)[C@H]1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChI	InChI=1S/C36H39FN8O3/c1-36(2)23-45(35(46)25-9-11-39-19-25)20-30(37)33(36)48-31-8-3-24(17-26(31)18-38)34-40-12-10-32(42-34)41-27-4-6-28(7-5-27)43-13-15-44(16-14-43)29-21-47-22-29/h3-12,17,29-30,33H,13-16,19-23H2,1-2H3,(H,40,41,42)/t30-,33-/m1/s1
InChIKey	VETWXSFEPLUTIF-LXANVCGNSA-N
XLogP	4.24
TPSA	119.21 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 158294909) is 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-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-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is CC1(C)CN(C(=O)C2=CC=NC2)C[C@@H](F)[C@H]1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.

What is the InChIKey of 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is VETWXSFEPLUTIF-LXANVCGNSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-36(2)23-45(35(46)25-9-11-39-19-25)20-30(37)33(36)48-31-8-3-24(17-26(31)18-38)34-40-12-10-32(42-34)41-27-4-6-28(7-5-27)43-13-15-44(16-14-43)29-21-47-22-29/h3-12,17,29-30,33H,13-16,19-23H2,1-2H3,(H,40,41,42)/t30-,33-/m1/s1.

What are the key properties of 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 650.76 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158294909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).