N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide

C27H29N7O2 — CID 121262262

IUPACN-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C27H29N7O2/c1-2-26(35)31-24-8-3-19(15-20(24)16-28)27-29-10-9-25(32-27)30-21-4-6-22(7-5-21)33-11-13-34(14-12-33)23-17-36-18-23/h3-10,15,23H,2,11-14,17-18H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyMUFHPTLYTBXPCZ-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.63
Rot. Bonds7

About N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide

N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide (PubChem CID 121262262) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide
PubChem CID121262262
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C27H29N7O2/c1-2-26(35)31-24-8-3-19(15-20(24)16-28)27-29-10-9-25(32-27)30-21-4-6-22(7-5-21)33-11-13-34(14-12-33)23-17-36-18-23/h3-10,15,23H,2,11-14,17-18H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyMUFHPTLYTBXPCZ-UHFFFAOYSA-N
XLogP3.63
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262153
N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide
CID 121247013
2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262144
(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide
CID 159105809
2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262327
2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121261946
2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262218
2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262217
2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262339
2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 157110119
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
N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide
CID 139353596

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide?
The IUPAC name of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide (CID 121262262) is N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide.
What is the SMILES notation for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide?
The canonical SMILES for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.
What is the InChIKey of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide?
The InChIKey is MUFHPTLYTBXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-2-26(35)31-24-8-3-19(15-20(24)16-28)27-29-10-9-25(32-27)30-21-4-6-22(7-5-21)33-11-13-34(14-12-33)23-17-36-18-23/h3-10,15,23H,2,11-14,17-18H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide?
N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide has a molecular weight of 483.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide is sourced from PubChem (CID 121262262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).