N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine

C26H31N5O4S — CID 141304825

IUPACN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-36(32,33)31-16-14-30(15-17-31)22-6-4-21(5-7-22)28-26-27-13-10-25(29-26)20-2-8-23(9-3-20)35-24-11-18-34-19-12-24/h2-10,13,24H,11-12,14-19H2,1H3,(H,27,28,29)
InChIKeyBDIIKQWXCKFSCK-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.53
Rot. Bonds7

About N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (PubChem CID 141304825) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
PubChem CID141304825
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-36(32,33)31-16-14-30(15-17-31)22-6-4-21(5-7-22)28-26-27-13-10-25(29-26)20-2-8-23(9-3-20)35-24-11-18-34-19-12-24/h2-10,13,24H,11-12,14-19H2,1H3,(H,27,28,29)
InChIKeyBDIIKQWXCKFSCK-UHFFFAOYSA-N
XLogP3.53
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304810
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304812
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
CID 141304779
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (CID 141304825) is N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)cc4)n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The InChIKey is BDIIKQWXCKFSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-36(32,33)31-16-14-30(15-17-31)22-6-4-21(5-7-22)28-26-27-13-10-25(29-26)20-2-8-23(9-3-20)35-24-11-18-34-19-12-24/h2-10,13,24H,11-12,14-19H2,1H3,(H,27,28,29).
What are the key properties of N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine has a molecular weight of 509.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141304825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).