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

C30H33N9O2 — CID 170672802

IUPAC2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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](Oc4cccc(N)c4)C3)cccc12
InChIInChI=1S/C30H33N9O2/c1-18-14-33-30(35-26-12-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)8-5-9-25(29)34-27(40)17-39-11-10-22(16-39)41-21-7-4-6-20(31)13-21/h4-9,12-15,22,32H,10-11,16-17,31H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1
InChIKeyPAEMSIKSHWTEHQ-QFIPXVFZSA-N
MW551.66 g/mol
LogP4.39
Rot. Bonds8

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

2-[(3S)-3-(3-aminophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672802) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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-(3-aminophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672802
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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](Oc4cccc(N)c4)C3)cccc12
InChIInChI=1S/C30H33N9O2/c1-18-14-33-30(35-26-12-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)8-5-9-25(29)34-27(40)17-39-11-10-22(16-39)41-21-7-4-6-20(31)13-21/h4-9,12-15,22,32H,10-11,16-17,31H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1
InChIKeyPAEMSIKSHWTEHQ-QFIPXVFZSA-N
XLogP4.39
TPSA139.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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-(3-aminophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672802) is 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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-(3-aminophenoxy)pyrrolidin-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-(3-aminophenoxy)pyrrolidin-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](Oc4cccc(N)c4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is PAEMSIKSHWTEHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-18-14-33-30(35-26-12-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)8-5-9-25(29)34-27(40)17-39-11-10-22(16-39)41-21-7-4-6-20(31)13-21/h4-9,12-15,22,32H,10-11,16-17,31H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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 551.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3-aminophenoxy)pyrrolidin-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 170672802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).