1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C54H58F2N14O4S2 — CID 130257054

IUPAC1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)(C)O)nc6)cc(-c6cc(CN7CC[C@H](F)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC[C@@H](F)C4)ccn3)c2s1
InChIInChI=1S/C54H58F2N14O4S2/c1-5-57-49(71)67-51-65-43-22-34(20-40(45(43)75-51)42-18-32(8-14-59-42)28-70-16-10-38(56)30-70)36-25-63-48(64-26-36)54(4,74)11-6-12-60-50(72)68-52-66-44-21-33(35-23-61-47(62-24-35)53(2,3)73)19-39(46(44)76-52)41-17-31(7-13-58-41)27-69-15-9-37(55)29-69/h7-8,13-14,17-26,37-38,73-74H,5-6,9-12,15-16,27-30H2,1-4H3,(H2,57,65,67,71)(H2,60,66,68,72)/t37-,38+,54?/m0/s1
InChIKeyXLXYWTRRQJEBCO-KZCSXPIYSA-N
MW1069.28 g/mol
LogP9.21
Rot. Bonds17

About 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 130257054) has the molecular formula C54H58F2N14O4S2 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID130257054
Molecular FormulaC54H58F2N14O4S2
Molecular Weight1069.28 g/mol
Exact Mass1068.42
IUPAC Name1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)(C)O)nc6)cc(-c6cc(CN7CC[C@H](F)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC[C@@H](F)C4)ccn3)c2s1
InChIInChI=1S/C54H58F2N14O4S2/c1-5-57-49(71)67-51-65-43-22-34(20-40(45(43)75-51)42-18-32(8-14-59-42)28-70-16-10-38(56)30-70)36-25-63-48(64-26-36)54(4,74)11-6-12-60-50(72)68-52-66-44-21-33(35-23-61-47(62-24-35)53(2,3)73)19-39(46(44)76-52)41-17-31(7-13-58-41)27-69-15-9-37(55)29-69/h7-8,13-14,17-26,37-38,73-74H,5-6,9-12,15-16,27-30H2,1-4H3,(H2,57,65,67,71)(H2,60,66,68,72)/t37-,38+,54?/m0/s1
InChIKeyXLXYWTRRQJEBCO-KZCSXPIYSA-N
XLogP9.21
TPSA232.32 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.28
LogP ≤ 59.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 130257054) is 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)(C)O)nc6)cc(-c6cc(CN7CC[C@H](F)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC[C@@H](F)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is XLXYWTRRQJEBCO-KZCSXPIYSA-N. The full InChI is InChI=1S/C54H58F2N14O4S2/c1-5-57-49(71)67-51-65-43-22-34(20-40(45(43)75-51)42-18-32(8-14-59-42)28-70-16-10-38(56)30-70)36-25-63-48(64-26-36)54(4,74)11-6-12-60-50(72)68-52-66-44-21-33(35-23-61-47(62-24-35)53(2,3)73)19-39(46(44)76-52)41-17-31(7-13-58-41)27-69-15-9-37(55)29-69/h7-8,13-14,17-26,37-38,73-74H,5-6,9-12,15-16,27-30H2,1-4H3,(H2,57,65,67,71)(H2,60,66,68,72)/t37-,38+,54?/m0/s1.
What are the key properties of 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 1069.28 g/mol, XLogP of 9.21, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-[5-[[7-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-2-hydroxypentan-2-yl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 130257054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).