2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C35H36FN11O2 — CID 170672777

IUPAC2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NCc5ccccc5)ncc4F)C3)cccc12
InChIInChI=1S/C35H36FN11O2/c1-21-15-38-35(42-29-14-22(2)46(3)45-29)43-31(21)26-17-37-32-25(26)10-7-11-28(32)41-30(48)20-47-13-12-24(19-47)49-33-27(36)18-40-34(44-33)39-16-23-8-5-4-6-9-23/h4-11,14-15,17-18,24,37H,12-13,16,19-20H2,1-3H3,(H,41,48)(H,39,40,44)(H,38,42,43,45)/t24-/m0/s1
InChIKeyLLSTXHDCGWEEQC-DEOSSOPVSA-N
MW661.75 g/mol
LogP5.35
Rot. Bonds11

About 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672777) has the molecular formula C35H36FN11O2 and a molecular weight of 661.75 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672777
Molecular FormulaC35H36FN11O2
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC Name2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NCc5ccccc5)ncc4F)C3)cccc12
InChIInChI=1S/C35H36FN11O2/c1-21-15-38-35(42-29-14-22(2)46(3)45-29)43-31(21)26-17-37-32-25(26)10-7-11-28(32)41-30(48)20-47-13-12-24(19-47)49-33-27(36)18-40-34(44-33)39-16-23-8-5-4-6-9-23/h4-11,14-15,17-18,24,37H,12-13,16,19-20H2,1-3H3,(H,41,48)(H,39,40,44)(H,38,42,43,45)/t24-/m0/s1
InChIKeyLLSTXHDCGWEEQC-DEOSSOPVSA-N
XLogP5.35
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672777) is 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NCc5ccccc5)ncc4F)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is LLSTXHDCGWEEQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36FN11O2/c1-21-15-38-35(42-29-14-22(2)46(3)45-29)43-31(21)26-17-37-32-25(26)10-7-11-28(32)41-30(48)20-47-13-12-24(19-47)49-33-27(36)18-40-34(44-33)39-16-23-8-5-4-6-9-23/h4-11,14-15,17-18,24,37H,12-13,16,19-20H2,1-3H3,(H,41,48)(H,39,40,44)(H,38,42,43,45)/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 661.75 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(benzylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).