CID 163530162

C29H35FI2N5O2S- — CID 163530162

IUPAC—
SMILESC=Ic1ccc(-c2nc(Nc3ccc(C[C@H]4CCCCN(C)C[I-]4)cc3)ncc2F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C29H35FI2N5O2S/c1-31-22-10-13-25(27(18-22)40(38,39)37-15-5-6-16-37)28-26(30)19-33-29(35-28)34-24-11-8-21(9-12-24)17-23-7-3-4-14-36(2)20-32-23/h8-13,18-19,23H,1,3-7,14-17,20H2,2H3,(H,33,34,35)/q-1/t23-/m1/s1
InChIKeyJVHACIWAJAFEKJ-HSZRJFAPSA-N
MW790.50 g/mol
LogP2.46
Rot. Bonds8

About CID 163530162

CID 163530162 (PubChem CID 163530162) has the molecular formula C29H35FI2N5O2S- and a molecular weight of 790.50 g/mol.

Molecular Properties

Compound NameCID 163530162
PubChem CID163530162
Molecular FormulaC29H35FI2N5O2S-
Molecular Weight790.50 g/mol
Exact Mass790.06
IUPAC Name—
SMILESC=Ic1ccc(-c2nc(Nc3ccc(C[C@H]4CCCCN(C)C[I-]4)cc3)ncc2F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C29H35FI2N5O2S/c1-31-22-10-13-25(27(18-22)40(38,39)37-15-5-6-16-37)28-26(30)19-33-29(35-28)34-24-11-8-21(9-12-24)17-23-7-3-4-14-36(2)20-32-23/h8-13,18-19,23H,1,3-7,14-17,20H2,2H3,(H,33,34,35)/q-1/t23-/m1/s1
InChIKeyJVHACIWAJAFEKJ-HSZRJFAPSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 160791089
5-chloro-4-N-(4-chloro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-iodopiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 149454669
5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]-N-[6-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]pyrimidin-2-amine
CID 90814755
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010
1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
CID 68586128
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 15605404
5-chloro-4-N-(4-fluoro-2-morpholin-4-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 66575761
[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
CID 175256739
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158591278

Frequently Asked Questions

What is the IUPAC name of CID 163530162?
The IUPAC name of CID 163530162 (CID 163530162) is not available.
What is the SMILES notation for CID 163530162?
The canonical SMILES for CID 163530162 is C=Ic1ccc(-c2nc(Nc3ccc(C[C@H]4CCCCN(C)C[I-]4)cc3)ncc2F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of CID 163530162?
The InChIKey is JVHACIWAJAFEKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35FI2N5O2S/c1-31-22-10-13-25(27(18-22)40(38,39)37-15-5-6-16-37)28-26(30)19-33-29(35-28)34-24-11-8-21(9-12-24)17-23-7-3-4-14-36(2)20-32-23/h8-13,18-19,23H,1,3-7,14-17,20H2,2H3,(H,33,34,35)/q-1/t23-/m1/s1.
What are the key properties of CID 163530162?
CID 163530162 has a molecular weight of 790.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163530162 is sourced from PubChem (CID 163530162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).