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

C36H38FN11O2 — CID 170673210

IUPAC2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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](Oc4ncc(F)c(N(C)Cc5ccccc5)n4)C3)cccc12
InChIInChI=1S/C36H38FN11O2/c1-22-16-39-35(42-30-15-23(2)47(4)45-30)43-32(22)27-17-38-33-26(27)11-8-12-29(33)41-31(49)21-48-14-13-25(20-48)50-36-40-18-28(37)34(44-36)46(3)19-24-9-6-5-7-10-24/h5-12,15-18,25,38H,13-14,19-21H2,1-4H3,(H,41,49)(H,39,42,43,45)/t25-/m0/s1
InChIKeyQPDWVFNUSBHUGU-VWLOTQADSA-N
MW675.77 g/mol
LogP5.38
Rot. Bonds11

About 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170673210) has the molecular formula C36H38FN11O2 and a molecular weight of 675.77 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170673210
Molecular FormulaC36H38FN11O2
Molecular Weight675.77 g/mol
Exact Mass675.32
IUPAC Name2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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](Oc4ncc(F)c(N(C)Cc5ccccc5)n4)C3)cccc12
InChIInChI=1S/C36H38FN11O2/c1-22-16-39-35(42-30-15-23(2)47(4)45-30)43-32(22)27-17-38-33-26(27)11-8-12-29(33)41-31(49)21-48-14-13-25(20-48)50-36-40-18-28(37)34(44-36)46(3)19-24-9-6-5-7-10-24/h5-12,15-18,25,38H,13-14,19-21H2,1-4H3,(H,41,49)(H,39,42,43,45)/t25-/m0/s1
InChIKeyQPDWVFNUSBHUGU-VWLOTQADSA-N
XLogP5.38
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170673210) is 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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](Oc4ncc(F)c(N(C)Cc5ccccc5)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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 QPDWVFNUSBHUGU-VWLOTQADSA-N. The full InChI is InChI=1S/C36H38FN11O2/c1-22-16-39-35(42-30-15-23(2)47(4)45-30)43-32(22)27-17-38-33-26(27)11-8-12-29(33)41-31(49)21-48-14-13-25(20-48)50-36-40-18-28(37)34(44-36)46(3)19-24-9-6-5-7-10-24/h5-12,15-18,25,38H,13-14,19-21H2,1-4H3,(H,41,49)(H,39,42,43,45)/t25-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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 675.77 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-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 170673210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).