N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine

C21H26IN7O — CID 134383486

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(I)c(-n3ccnc3)n2)ccc1N1CCC(N(C)C)CC1
InChIInChI=1S/C21H26IN7O/c1-27(2)16-6-9-28(10-7-16)18-5-4-15(12-19(18)30-3)25-21-24-13-17(22)20(26-21)29-11-8-23-14-29/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,24,25,26)
InChIKeyFKOACFLWIRHQLY-UHFFFAOYSA-N
MW519.39 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine (PubChem CID 134383486) has the molecular formula C21H26IN7O and a molecular weight of 519.39 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine
PubChem CID134383486
Molecular FormulaC21H26IN7O
Molecular Weight519.39 g/mol
Exact Mass519.12
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(I)c(-n3ccnc3)n2)ccc1N1CCC(N(C)C)CC1
InChIInChI=1S/C21H26IN7O/c1-27(2)16-6-9-28(10-7-16)18-5-4-15(12-19(18)30-3)25-21-24-13-17(22)20(26-21)29-11-8-23-14-29/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,24,25,26)
InChIKeyFKOACFLWIRHQLY-UHFFFAOYSA-N
XLogP3.55
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
6-[5-cyclopropyl-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyanilino]pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139409782
4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153366407
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011296
1-(2-methoxy-4-propan-2-ylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139409848
5-bromo-4-deuterio-N-[4-[4-(dimethylamino)piperidin-1-yl]-2,5-dimethoxyphenyl]pyrimidin-2-amine
CID 175801134
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754123
4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 139576116
4-iodo-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 71540971
1-(4-ethyl-2-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 138531638

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine (CID 134383486) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine is COc1cc(Nc2ncc(I)c(-n3ccnc3)n2)ccc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine?
The InChIKey is FKOACFLWIRHQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN7O/c1-27(2)16-6-9-28(10-7-16)18-5-4-15(12-19(18)30-3)25-21-24-13-17(22)20(26-21)29-11-8-23-14-29/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3,(H,24,25,26).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine has a molecular weight of 519.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-4-imidazol-1-yl-5-iodopyrimidin-2-amine is sourced from PubChem (CID 134383486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).