2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C34H41N11O2 — CID 170673012

IUPAC2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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](Oc4cc(NC5CCCCC5)ncn4)C3)cccc12
InChIInChI=1S/C34H41N11O2/c1-21-16-36-34(41-29-14-22(2)44(3)43-29)42-32(21)26-17-35-33-25(26)10-7-11-27(33)40-30(46)19-45-13-12-24(18-45)47-31-15-28(37-20-38-31)39-23-8-5-4-6-9-23/h7,10-11,14-17,20,23-24,35H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,46)(H,37,38,39)(H,36,41,42,43)/t24-/m0/s1
InChIKeyYUIVONKXEYTGHG-DEOSSOPVSA-N
MW635.78 g/mol
LogP5.35
Rot. Bonds10

About 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-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 170673012) has the molecular formula C34H41N11O2 and a molecular weight of 635.78 g/mol. Its IUPAC name is 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170673012
Molecular FormulaC34H41N11O2
Molecular Weight635.78 g/mol
Exact Mass635.34
IUPAC Name2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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](Oc4cc(NC5CCCCC5)ncn4)C3)cccc12
InChIInChI=1S/C34H41N11O2/c1-21-16-36-34(41-29-14-22(2)44(3)43-29)42-32(21)26-17-35-33-25(26)10-7-11-27(33)40-30(46)19-45-13-12-24(18-45)47-31-15-28(37-20-38-31)39-23-8-5-4-6-9-23/h7,10-11,14-17,20,23-24,35H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,46)(H,37,38,39)(H,36,41,42,43)/t24-/m0/s1
InChIKeyYUIVONKXEYTGHG-DEOSSOPVSA-N
XLogP5.35
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170673012) is 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-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](Oc4cc(NC5CCCCC5)ncn4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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 YUIVONKXEYTGHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H41N11O2/c1-21-16-36-34(41-29-14-22(2)44(3)43-29)42-32(21)26-17-35-33-25(26)10-7-11-27(33)40-30(46)19-45-13-12-24(18-45)47-31-15-28(37-20-38-31)39-23-8-5-4-6-9-23/h7,10-11,14-17,20,23-24,35H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,46)(H,37,38,39)(H,36,41,42,43)/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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-[6-(cyclohexylamino)pyrimidin-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 635.78 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[6-(cyclohexylamino)pyrimidin-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 170673012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).