2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid

C49H47FN12O4 — CID 155114687

IUPAC2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6c6cccn(-c7cnc(N[C@H]8CC[C@H](Nc9ncc(C%10CC%10)cn9)C8)c(F)c7)c6=O)cn5)C4)nc3)ccc12
InChIInChI=1S/C49H47FN12O4/c50-42-19-35(26-52-44(42)58-31-9-11-33(18-31)60-48-53-21-28(22-54-48)27-6-7-27)61-15-2-5-38(46(61)64)41-20-40(41)29-23-55-49(56-24-29)59-32-10-8-30(17-32)57-43-13-12-34(25-51-43)62-16-14-36-37(45(62)63)3-1-4-39(36)47(65)66/h1-5,12-16,19,21-27,30-33,40-41H,6-11,17-18,20H2,(H,51,57)(H,52,58)(H,65,66)(H,53,54,60)(H,55,56,59)/t30-,31-,32-,33-,40?,41?/m0/s1
InChIKeyKOAZWHPWYAUTOH-BEZXPAAXSA-N
MW886.99 g/mol
LogP7.39
Rot. Bonds14

About 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid

2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid (PubChem CID 155114687) has the molecular formula C49H47FN12O4 and a molecular weight of 886.99 g/mol. Its IUPAC name is 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid
PubChem CID155114687
Molecular FormulaC49H47FN12O4
Molecular Weight886.99 g/mol
Exact Mass886.38
IUPAC Name2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6c6cccn(-c7cnc(N[C@H]8CC[C@H](Nc9ncc(C%10CC%10)cn9)C8)c(F)c7)c6=O)cn5)C4)nc3)ccc12
InChIInChI=1S/C49H47FN12O4/c50-42-19-35(26-52-44(42)58-31-9-11-33(18-31)60-48-53-21-28(22-54-48)27-6-7-27)61-15-2-5-38(46(61)64)41-20-40(41)29-23-55-49(56-24-29)59-32-10-8-30(17-32)57-43-13-12-34(25-51-43)62-16-14-36-37(45(62)63)3-1-4-39(36)47(65)66/h1-5,12-16,19,21-27,30-33,40-41H,6-11,17-18,20H2,(H,51,57)(H,52,58)(H,65,66)(H,53,54,60)(H,55,56,59)/t30-,31-,32-,33-,40?,41?/m0/s1
InChIKeyKOAZWHPWYAUTOH-BEZXPAAXSA-N
XLogP7.39
TPSA206.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.99
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid?
The IUPAC name of 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid (CID 155114687) is 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid is O=C(O)c1cccc2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6c6cccn(-c7cnc(N[C@H]8CC[C@H](Nc9ncc(C%10CC%10)cn9)C8)c(F)c7)c6=O)cn5)C4)nc3)ccc12.
What is the InChIKey of 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid?
The InChIKey is KOAZWHPWYAUTOH-BEZXPAAXSA-N. The full InChI is InChI=1S/C49H47FN12O4/c50-42-19-35(26-52-44(42)58-31-9-11-33(18-31)60-48-53-21-28(22-54-48)27-6-7-27)61-15-2-5-38(46(61)64)41-20-40(41)29-23-55-49(56-24-29)59-32-10-8-30(17-32)57-43-13-12-34(25-51-43)62-16-14-36-37(45(62)63)3-1-4-39(36)47(65)66/h1-5,12-16,19,21-27,30-33,40-41H,6-11,17-18,20H2,(H,51,57)(H,52,58)(H,65,66)(H,53,54,60)(H,55,56,59)/t30-,31-,32-,33-,40?,41?/m0/s1.
What are the key properties of 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid?
2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid has a molecular weight of 886.99 g/mol, XLogP of 7.39, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-5-fluoro-3-pyridinyl]-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-1-oxoisoquinoline-5-carboxylic acid is sourced from PubChem (CID 155114687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).