N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

C24H29N7O2S — CID 155589825

IUPACN-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)C(C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1
InChIInChI=1S/C24H29N7O2S/c1-5-22(32)31(4)16(2)23(33)26-13-12-25-20-14-21(29-17(3)28-20)30-24-27-15-19(34-24)18-10-8-6-7-9-11-18/h5-6,8-11,14-16H,1,7,12-13H2,2-4H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyONRDGPLRHNIMME-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.45
Rot. Bonds10

About N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (PubChem CID 155589825) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

Molecular Properties

Compound NameN-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
PubChem CID155589825
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)C(C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1
InChIInChI=1S/C24H29N7O2S/c1-5-22(32)31(4)16(2)23(33)26-13-12-25-20-14-21(29-17(3)28-20)30-24-27-15-19(34-24)18-10-8-6-7-9-11-18/h5-6,8-11,14-16H,1,7,12-13H2,2-4H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyONRDGPLRHNIMME-UHFFFAOYSA-N
XLogP3.45
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The IUPAC name of N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (CID 155589825) is N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.
What is the SMILES notation for N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The canonical SMILES for N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is C=CC(=O)N(C)C(C)C(=O)NCCNc1cc(Nc2ncc(C3=CC=CCC=C3)s2)nc(C)n1.
What is the InChIKey of N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The InChIKey is ONRDGPLRHNIMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-5-22(32)31(4)16(2)23(33)26-13-12-25-20-14-21(29-17(3)28-20)30-24-27-15-19(34-24)18-10-8-6-7-9-11-18/h5-6,8-11,14-16H,1,7,12-13H2,2-4H3,(H,26,33)(H2,25,27,28,29,30).
What are the key properties of N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide has a molecular weight of 479.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(5-cyclohepta-1,3,6-trien-1-yl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is sourced from PubChem (CID 155589825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).