(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

C27H26N6O — CID 139422762

IUPAC(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(N)nc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C27H26N6O/c1-33-17-21(15-32-33)20-8-9-22-23(16-30-24(22)13-20)27(34)26(19-5-3-2-4-6-19)29-12-11-18-7-10-25(28)31-14-18/h2-10,13-17,26,29-30H,11-12H2,1H3,(H2,28,31)/t26-/m0/s1
InChIKeyMYIYHNMNEHBGRR-SANMLTNESA-N
MW450.55 g/mol
LogP4.30
Rot. Bonds8

About (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (PubChem CID 139422762) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
PubChem CID139422762
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(N)nc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C27H26N6O/c1-33-17-21(15-32-33)20-8-9-22-23(16-30-24(22)13-20)27(34)26(19-5-3-2-4-6-19)29-12-11-18-7-10-25(28)31-14-18/h2-10,13-17,26,29-30H,11-12H2,1H3,(H2,28,31)/t26-/m0/s1
InChIKeyMYIYHNMNEHBGRR-SANMLTNESA-N
XLogP4.30
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (CID 139422762) is (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(N)nc4)c4ccccc4)c[nH]c3c2)cn1.
What is the InChIKey of (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The InChIKey is MYIYHNMNEHBGRR-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N6O/c1-33-17-21(15-32-33)20-8-9-22-23(16-30-24(22)13-20)27(34)26(19-5-3-2-4-6-19)29-12-11-18-7-10-25(28)31-14-18/h2-10,13-17,26,29-30H,11-12H2,1H3,(H2,28,31)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone has a molecular weight of 450.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 139422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).