[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone

C53H52F2N16O3S2 — CID 177253094

IUPAC[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(C)C)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1
InChIInChI=1S/C53H52F2N16O3S2/c1-66(2)52-58-37-13-9-31(25-39(37)75-52)43-35(54)27-56-50(64-43)62-41-15-11-33(46(60-41)68-17-21-70(22-18-68)48(73)29-5-6-29)45(72)34-12-16-42(61-47(34)69-19-23-71(24-20-69)49(74)30-7-8-30)63-51-57-28-36(55)44(65-51)32-10-14-38-40(26-32)76-53(59-38)67(3)4/h9-16,25-30H,5-8,17-24H2,1-4H3,(H,56,60,62,64)(H,57,61,63,65)
InChIKeyVPCITDYTSBZHSN-UHFFFAOYSA-N
MW1063.24 g/mol
LogP7.86
Rot. Bonds14

About [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone

[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 177253094) has the molecular formula C53H52F2N16O3S2 and a molecular weight of 1063.24 g/mol. Its IUPAC name is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID177253094
Molecular FormulaC53H52F2N16O3S2
Molecular Weight1063.24 g/mol
Exact Mass1062.38
IUPAC Name[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(C)C)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1
InChIInChI=1S/C53H52F2N16O3S2/c1-66(2)52-58-37-13-9-31(25-39(37)75-52)43-35(54)27-56-50(64-43)62-41-15-11-33(46(60-41)68-17-21-70(22-18-68)48(73)29-5-6-29)45(72)34-12-16-42(61-47(34)69-19-23-71(24-20-69)49(74)30-7-8-30)63-51-57-28-36(55)44(65-51)32-10-14-38-40(26-32)76-53(59-38)67(3)4/h9-16,25-30H,5-8,17-24H2,1-4H3,(H,56,60,62,64)(H,57,61,63,65)
InChIKeyVPCITDYTSBZHSN-UHFFFAOYSA-N
XLogP7.86
TPSA197.83 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.24
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (CID 177253094) is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is CN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(C)C)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1.
What is the InChIKey of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is VPCITDYTSBZHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F2N16O3S2/c1-66(2)52-58-37-13-9-31(25-39(37)75-52)43-35(54)27-56-50(64-43)62-41-15-11-33(46(60-41)68-17-21-70(22-18-68)48(73)29-5-6-29)45(72)34-12-16-42(61-47(34)69-19-23-71(24-20-69)49(74)30-7-8-30)63-51-57-28-36(55)44(65-51)32-10-14-38-40(26-32)76-53(59-38)67(3)4/h9-16,25-30H,5-8,17-24H2,1-4H3,(H,56,60,62,64)(H,57,61,63,65).
What are the key properties of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 1063.24 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 177253094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).