(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide

C26H33N9O4 — CID 177233724

IUPAC(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1cccc(OCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C26H33N9O4/c1-15(2)24(28)26(37)32-16(3)25(36)29-9-6-10-39-20-8-5-7-19(38-4)23(20)18-11-21(35-34-18)33-22-14-30-17(12-27)13-31-22/h5,7-8,11,13-16,24H,6,9-10,28H2,1-4H3,(H,29,36)(H,32,37)(H2,31,33,34,35)/t16-,24-/m0/s1
InChIKeyRFWYRCDHEHGYQT-FYSMJZIKSA-N
MW535.61 g/mol
LogP1.86
Rot. Bonds13

About (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 177233724) has the molecular formula C26H33N9O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID177233724
Molecular FormulaC26H33N9O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1cccc(OCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C26H33N9O4/c1-15(2)24(28)26(37)32-16(3)25(36)29-9-6-10-39-20-8-5-7-19(38-4)23(20)18-11-21(35-34-18)33-22-14-30-17(12-27)13-31-22/h5,7-8,11,13-16,24H,6,9-10,28H2,1-4H3,(H,29,36)(H,32,37)(H2,31,33,34,35)/t16-,24-/m0/s1
InChIKeyRFWYRCDHEHGYQT-FYSMJZIKSA-N
XLogP1.86
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydron;5-[[5-(2-hydroxy-6-methoxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 173055366
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate
CID 176987338
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-ethynylpyrazin-2-amine
CID 89197637
tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 177233736
ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 177233814
5-[[5-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166147807
tert-butyl (2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]morpholine-4-carboxylate
CID 156693662
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
5-[[5-[2-hydroxy-6-(piperidin-3-ylmethoxy)phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 175112986
5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 170070430
5-[[5-[3-[(1R,3R)-3-aminocyclopentyl]oxy-5-methoxy-4-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 163407467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 177233724) is (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide is COc1cccc(OCCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is RFWYRCDHEHGYQT-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H33N9O4/c1-15(2)24(28)26(37)32-16(3)25(36)29-9-6-10-39-20-8-5-7-19(38-4)23(20)18-11-21(35-34-18)33-22-14-30-17(12-27)13-31-22/h5,7-8,11,13-16,24H,6,9-10,28H2,1-4H3,(H,29,36)(H,32,37)(H2,31,33,34,35)/t16-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 535.61 g/mol, XLogP of 1.86, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 177233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).