bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C47H46F2N14OS2 — CID 169073882

IUPACbis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(c2nc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)ccc2C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2N2CCN(CC)CC2)CC1
InChIInChI=1S/C47H46F2N14OS2/c1-5-60-15-19-62(20-16-60)44-31(9-13-39(54-44)56-46-50-25-33(48)41(58-46)29-7-11-35-37(23-29)65-27(3)52-35)43(64)32-10-14-40(55-45(32)63-21-17-61(6-2)18-22-63)57-47-51-26-34(49)42(59-47)30-8-12-36-38(24-30)66-28(4)53-36/h7-14,23-26H,5-6,15-22H2,1-4H3,(H,50,54,56,58)(H,51,55,57,59)
InChIKeyMWNKGJHBMPOWIZ-UHFFFAOYSA-N
MW925.11 g/mol
LogP8.51
Rot. Bonds12

About bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 169073882) has the molecular formula C47H46F2N14OS2 and a molecular weight of 925.11 g/mol. Its IUPAC name is bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namebis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID169073882
Molecular FormulaC47H46F2N14OS2
Molecular Weight925.11 g/mol
Exact Mass924.34
IUPAC Namebis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(c2nc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)ccc2C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2N2CCN(CC)CC2)CC1
InChIInChI=1S/C47H46F2N14OS2/c1-5-60-15-19-62(20-16-60)44-31(9-13-39(54-44)56-46-50-25-33(48)41(58-46)29-7-11-35-37(23-29)65-27(3)52-35)43(64)32-10-14-40(55-45(32)63-21-17-61(6-2)18-22-63)57-47-51-26-34(49)42(59-47)30-8-12-36-38(24-30)66-28(4)53-36/h7-14,23-26H,5-6,15-22H2,1-4H3,(H,50,54,56,58)(H,51,55,57,59)
InChIKeyMWNKGJHBMPOWIZ-UHFFFAOYSA-N
XLogP8.51
TPSA157.21 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 169073882) is bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(c2nc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)ccc2C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(C)sc5c4)n3)nc2N2CCN(CC)CC2)CC1.
What is the InChIKey of bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is MWNKGJHBMPOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F2N14OS2/c1-5-60-15-19-62(20-16-60)44-31(9-13-39(54-44)56-46-50-25-33(48)41(58-46)29-7-11-35-37(23-29)65-27(3)52-35)43(64)32-10-14-40(55-45(32)63-21-17-61(6-2)18-22-63)57-47-51-26-34(49)42(59-47)30-8-12-36-38(24-30)66-28(4)53-36/h7-14,23-26H,5-6,15-22H2,1-4H3,(H,50,54,56,58)(H,51,55,57,59).
What are the key properties of bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 925.11 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-ethylpiperazin-1-yl)-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 169073882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).