5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine

C22H30ClIN6O2 — CID 166976294

IUPAC5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(I)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)C2CCOCC2)n1
InChIInChI=1S/C22H30ClIN6O2/c1-15(16-5-11-32-12-6-16)26-21-18(23)14-25-22(28-21)27-19-4-3-17(13-20(19)31-2)29-7-9-30(24)10-8-29/h3-4,13-16H,5-12H2,1-2H3,(H2,25,26,27,28)/t15-/m1/s1
InChIKeyVJHGXFIZXUJSRO-OAHLLOKOSA-N
MW572.88 g/mol
LogP4.58
Rot. Bonds7

About 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 166976294) has the molecular formula C22H30ClIN6O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID166976294
Molecular FormulaC22H30ClIN6O2
Molecular Weight572.88 g/mol
Exact Mass572.12
IUPAC Name5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(I)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)C2CCOCC2)n1
InChIInChI=1S/C22H30ClIN6O2/c1-15(16-5-11-32-12-6-16)26-21-18(23)14-25-22(28-21)27-19-4-3-17(13-20(19)31-2)29-7-9-30(24)10-8-29/h3-4,13-16H,5-12H2,1-2H3,(H2,25,26,27,28)/t15-/m1/s1
InChIKeyVJHGXFIZXUJSRO-OAHLLOKOSA-N
XLogP4.58
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.88
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732596
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
5-chloro-2-N-methyl-4-N-[1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114115361
5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 162732548
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
CID 118297599
5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 162732555
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine (CID 166976294) is 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(I)CC2)ccc1Nc1ncc(Cl)c(N[C@H](C)C2CCOCC2)n1.
What is the InChIKey of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is VJHGXFIZXUJSRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30ClIN6O2/c1-15(16-5-11-32-12-6-16)26-21-18(23)14-25-22(28-21)27-19-4-3-17(13-20(19)31-2)29-7-9-30(24)10-8-29/h3-4,13-16H,5-12H2,1-2H3,(H2,25,26,27,28)/t15-/m1/s1.
What are the key properties of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 572.88 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166976294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).