N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide

C24H27N5O3S — CID 167603254

IUPACN-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C24H27N5O3S/c1-5-23(31)29(4)16(2)19(30)12-9-13-32-22-14-21(26-17(3)27-22)28-24-25-15-20(33-24)18-10-7-6-8-11-18/h5-8,10-11,14-16H,1,9,12-13H2,2-4H3,(H,25,26,27,28)/t16-/m0/s1
InChIKeyPFRRGFYGFGHBBA-INIZCTEOSA-N
MW465.58 g/mol
LogP4.41
Rot. Bonds11

About N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide

N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide (PubChem CID 167603254) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide
PubChem CID167603254
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC NameN-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C24H27N5O3S/c1-5-23(31)29(4)16(2)19(30)12-9-13-32-22-14-21(26-17(3)27-22)28-24-25-15-20(33-24)18-10-7-6-8-11-18/h5-8,10-11,14-16H,1,9,12-13H2,2-4H3,(H,25,26,27,28)/t16-/m0/s1
InChIKeyPFRRGFYGFGHBBA-INIZCTEOSA-N
XLogP4.41
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide?
The IUPAC name of N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide (CID 167603254) is N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide is C=CC(=O)N(C)[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide?
The InChIKey is PFRRGFYGFGHBBA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-5-23(31)29(4)16(2)19(30)12-9-13-32-22-14-21(26-17(3)27-22)28-24-25-15-20(33-24)18-10-7-6-8-11-18/h5-8,10-11,14-16H,1,9,12-13H2,2-4H3,(H,25,26,27,28)/t16-/m0/s1.
What are the key properties of N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide?
N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide has a molecular weight of 465.58 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]prop-2-enamide is sourced from PubChem (CID 167603254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).