2-[(3S)-3-[4-(cyclohexylamino)-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

C34H40FN11O2 — CID 170672787

IUPAC2-[(3S)-3-[4-(cyclohexylamino)-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(NC5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C34H40FN11O2/c1-20-15-37-33(41-28-14-21(2)45(3)44-28)42-30(20)25-16-36-31-24(25)10-7-11-27(31)40-29(47)19-46-13-12-23(18-46)48-34-38-17-26(35)32(43-34)39-22-8-5-4-6-9-22/h7,10-11,14-17,22-23,36H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,47)(H,38,39,43)(H,37,41,42,44)/t23-/m0/s1
InChIKeyQISORTHQISBDJX-QHCPKHFHSA-N
MW653.77 g/mol
LogP5.48
Rot. Bonds10

About 2-[(3S)-3-[4-(cyclohexylamino)-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-(cyclohexylamino)-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 170672787) has the molecular formula C34H40FN11O2 and a molecular weight of 653.77 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(cyclohexylamino)-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-(cyclohexylamino)-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 CID170672787
Molecular FormulaC34H40FN11O2
Molecular Weight653.77 g/mol
Exact Mass653.34
IUPAC Name2-[(3S)-3-[4-(cyclohexylamino)-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(NC5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C34H40FN11O2/c1-20-15-37-33(41-28-14-21(2)45(3)44-28)42-30(20)25-16-36-31-24(25)10-7-11-27(31)40-29(47)19-46-13-12-23(18-46)48-34-38-17-26(35)32(43-34)39-22-8-5-4-6-9-22/h7,10-11,14-17,22-23,36H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,47)(H,38,39,43)(H,37,41,42,44)/t23-/m0/s1
InChIKeyQISORTHQISBDJX-QHCPKHFHSA-N
XLogP5.48
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[4-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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 170672787) is 2-[(3S)-3-[4-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC5CCCCC5)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[4-(cyclohexylamino)-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 QISORTHQISBDJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H40FN11O2/c1-20-15-37-33(41-28-14-21(2)45(3)44-28)42-30(20)25-16-36-31-24(25)10-7-11-27(31)40-29(47)19-46-13-12-23(18-46)48-34-38-17-26(35)32(43-34)39-22-8-5-4-6-9-22/h7,10-11,14-17,22-23,36H,4-6,8-9,12-13,18-19H2,1-3H3,(H,40,47)(H,38,39,43)(H,37,41,42,44)/t23-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(cyclohexylamino)-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-(cyclohexylamino)-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 653.77 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(cyclohexylamino)-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 170672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).