(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen

C21H35N7OS — CID 155589613

IUPAC(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen
SMILESCN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27N7OS.4H2/c1-14(22-3)20(29)24-11-10-23-18-12-19(27-15(2)26-18)28-21-25-13-17(30-21)16-8-6-4-5-7-9-16;;;;/h4,6-9,12-14,22H,5,10-11H2,1-3H3,(H,24,29)(H2,23,25,26,27,28);4*1H/t14-;;;;/m0..../s1
InChIKeySADSURUYRHDDOA-XCYGSCDUSA-N
MW433.63 g/mol
LogP4.00
Rot. Bonds9

About (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen

(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen (PubChem CID 155589613) has the molecular formula C21H35N7OS and a molecular weight of 433.63 g/mol. Its IUPAC name is (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen
PubChem CID155589613
Molecular FormulaC21H35N7OS
Molecular Weight433.63 g/mol
Exact Mass433.26
IUPAC Name(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen
SMILESCN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27N7OS.4H2/c1-14(22-3)20(29)24-11-10-23-18-12-19(27-15(2)26-18)28-21-25-13-17(30-21)16-8-6-4-5-7-9-16;;;;/h4,6-9,12-14,22H,5,10-11H2,1-3H3,(H,24,29)(H2,23,25,26,27,28);4*1H/t14-;;;;/m0..../s1
InChIKeySADSURUYRHDDOA-XCYGSCDUSA-N
XLogP4.00
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen?
The IUPAC name of (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen (CID 155589613) is (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen is CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen?
The InChIKey is SADSURUYRHDDOA-XCYGSCDUSA-N. The full InChI is InChI=1S/C21H27N7OS.4H2/c1-14(22-3)20(29)24-11-10-23-18-12-19(27-15(2)26-18)28-21-25-13-17(30-21)16-8-6-4-5-7-9-16;;;;/h4,6-9,12-14,22H,5,10-11H2,1-3H3,(H,24,29)(H2,23,25,26,27,28);4*1H/t14-;;;;/m0..../s1.
What are the key properties of (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen?
(2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen has a molecular weight of 433.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;molecular hydrogen is sourced from PubChem (CID 155589613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).