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

C34H33ClFN11O2 — CID 170672837

IUPAC2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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(-c5cc(Cl)ccc5F)nc(N)n4)C3)cccc12
InChIInChI=1S/C34H33ClFN11O2/c1-18-14-39-34(42-28-11-19(2)46(3)45-28)44-31(18)24-15-38-32-22(24)5-4-6-26(32)40-29(48)17-47-10-9-21(16-47)49-30-13-27(41-33(37)43-30)23-12-20(35)7-8-25(23)36/h4-8,11-15,21,38H,9-10,16-17H2,1-3H3,(H,40,48)(H2,37,41,43)(H,39,42,44,45)/t21-/m0/s1
InChIKeyRDWXMOJRBXOZJQ-NRFANRHFSA-N
MW682.16 g/mol
LogP5.64
Rot. Bonds9

About 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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 170672837) has the molecular formula C34H33ClFN11O2 and a molecular weight of 682.16 g/mol. Its IUPAC name is 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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 CID170672837
Molecular FormulaC34H33ClFN11O2
Molecular Weight682.16 g/mol
Exact Mass681.25
IUPAC Name2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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(-c5cc(Cl)ccc5F)nc(N)n4)C3)cccc12
InChIInChI=1S/C34H33ClFN11O2/c1-18-14-39-34(42-28-11-19(2)46(3)45-28)44-31(18)24-15-38-32-22(24)5-4-6-26(32)40-29(48)17-47-10-9-21(16-47)49-30-13-27(41-33(37)43-30)23-12-20(35)7-8-25(23)36/h4-8,11-15,21,38H,9-10,16-17H2,1-3H3,(H,40,48)(H2,37,41,43)(H,39,42,44,45)/t21-/m0/s1
InChIKeyRDWXMOJRBXOZJQ-NRFANRHFSA-N
XLogP5.64
TPSA164.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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 170672837) is 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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(-c5cc(Cl)ccc5F)nc(N)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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 RDWXMOJRBXOZJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C34H33ClFN11O2/c1-18-14-39-34(42-28-11-19(2)46(3)45-28)44-31(18)24-15-38-32-22(24)5-4-6-26(32)40-29(48)17-47-10-9-21(16-47)49-30-13-27(41-33(37)43-30)23-12-20(35)7-8-25(23)36/h4-8,11-15,21,38H,9-10,16-17H2,1-3H3,(H,40,48)(H2,37,41,43)(H,39,42,44,45)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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-[2-amino-6-(5-chloro-2-fluorophenyl)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 682.16 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-amino-6-(5-chloro-2-fluorophenyl)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 170672837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).