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

C57H60F2N16O3S2 — CID 177253088

IUPAC[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(CC)CC)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1
InChIInChI=1S/C57H60F2N16O3S2/c1-5-70(6-2)56-62-41-17-13-35(29-43(41)79-56)47-39(58)31-60-54(68-47)66-45-19-15-37(50(64-45)72-21-25-74(26-22-72)52(77)33-9-10-33)49(76)38-16-20-46(65-51(38)73-23-27-75(28-24-73)53(78)34-11-12-34)67-55-61-32-40(59)48(69-55)36-14-18-42-44(30-36)80-57(63-42)71(7-3)8-4/h13-20,29-34H,5-12,21-28H2,1-4H3,(H,60,64,66,68)(H,61,65,67,69)
InChIKeyMIMNBHCVDZPKRY-UHFFFAOYSA-N
MW1119.35 g/mol
LogP9.42
Rot. Bonds18

About [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 177253088) has the molecular formula C57H60F2N16O3S2 and a molecular weight of 1119.35 g/mol. Its IUPAC name is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID177253088
Molecular FormulaC57H60F2N16O3S2
Molecular Weight1119.35 g/mol
Exact Mass1118.44
IUPAC Name[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(CC)CC)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1
InChIInChI=1S/C57H60F2N16O3S2/c1-5-70(6-2)56-62-41-17-13-35(29-43(41)79-56)47-39(58)31-60-54(68-47)66-45-19-15-37(50(64-45)72-21-25-74(26-22-72)52(77)33-9-10-33)49(76)38-16-20-46(65-51(38)73-23-27-75(28-24-73)53(78)34-11-12-34)67-55-61-32-40(59)48(69-55)36-14-18-42-44(30-36)80-57(63-42)71(7-3)8-4/h13-20,29-34H,5-12,21-28H2,1-4H3,(H,60,64,66,68)(H,61,65,67,69)
InChIKeyMIMNBHCVDZPKRY-UHFFFAOYSA-N
XLogP9.42
TPSA197.83 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.35
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (CID 177253088) is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(N(CC)CC)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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is MIMNBHCVDZPKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60F2N16O3S2/c1-5-70(6-2)56-62-41-17-13-35(29-43(41)79-56)47-39(58)31-60-54(68-47)66-45-19-15-37(50(64-45)72-21-25-74(26-22-72)52(77)33-9-10-33)49(76)38-16-20-46(65-51(38)73-23-27-75(28-24-73)53(78)34-11-12-34)67-55-61-32-40(59)48(69-55)36-14-18-42-44(30-36)80-57(63-42)71(7-3)8-4/h13-20,29-34H,5-12,21-28H2,1-4H3,(H,60,64,66,68)(H,61,65,67,69).
What are the key properties of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 1119.35 g/mol, XLogP of 9.42, 18 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-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 177253088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).