N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide

C28H39N7O2 — CID 67743643

IUPACN-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H](C)CN(C)c1cccc(-c2c[nH]c3ncc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc23)n1
InChIInChI=1S/C28H39N7O2/c1-17(2)35(21(6)36)20(5)16-33(7)26-10-8-9-25(32-26)24-13-30-27-23(24)11-22(12-29-27)28(37)34-14-18(3)31-19(4)15-34/h8-13,17-20,31H,14-16H2,1-7H3,(H,29,30)/t18-,19+,20-/m0/s1
InChIKeyLDFRVPPUJUXUNK-ZCNNSNEGSA-N
MW505.67 g/mol
LogP3.53
Rot. Bonds7

About N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide

N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide (PubChem CID 67743643) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide
PubChem CID67743643
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC NameN-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@@H](C)CN(C)c1cccc(-c2c[nH]c3ncc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc23)n1
InChIInChI=1S/C28H39N7O2/c1-17(2)35(21(6)36)20(5)16-33(7)26-10-8-9-25(32-26)24-13-30-27-23(24)11-22(12-29-27)28(37)34-14-18(3)31-19(4)15-34/h8-13,17-20,31H,14-16H2,1-7H3,(H,29,30)/t18-,19+,20-/m0/s1
InChIKeyLDFRVPPUJUXUNK-ZCNNSNEGSA-N
XLogP3.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide (CID 67743643) is N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)[C@@H](C)CN(C)c1cccc(-c2c[nH]c3ncc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc23)n1.
What is the InChIKey of N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is LDFRVPPUJUXUNK-ZCNNSNEGSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-17(2)35(21(6)36)20(5)16-33(7)26-10-8-9-25(32-26)24-13-30-27-23(24)11-22(12-29-27)28(37)34-14-18(3)31-19(4)15-34/h8-13,17-20,31H,14-16H2,1-7H3,(H,29,30)/t18-,19+,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide?
N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 505.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 67743643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).