4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine

C22H23N5OS — CID 161281784

IUPAC4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine
SMILESC=S(C)(=O)Nc1cc(C#Cc2c(CC)nc(N)nc2-c2ccccc2)cnc1C
InChIInChI=1S/C22H23N5OS/c1-5-19-18(21(26-22(23)25-19)17-9-7-6-8-10-17)12-11-16-13-20(15(2)24-14-16)27-29(3,4)28/h6-10,13-14H,3,5H2,1-2,4H3,(H,27,28)(H2,23,25,26)
InChIKeyVFENFCPWOFCAQR-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.06
Rot. Bonds4

About 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine

4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine (PubChem CID 161281784) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine
PubChem CID161281784
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine
SMILESC=S(C)(=O)Nc1cc(C#Cc2c(CC)nc(N)nc2-c2ccccc2)cnc1C
InChIInChI=1S/C22H23N5OS/c1-5-19-18(21(26-22(23)25-19)17-9-7-6-8-10-17)12-11-16-13-20(15(2)24-14-16)27-29(3,4)28/h6-10,13-14H,3,5H2,1-2,4H3,(H,27,28)(H2,23,25,26)
InChIKeyVFENFCPWOFCAQR-UHFFFAOYSA-N
XLogP3.06
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-[2-amino-4-[3-[(dimethylamino)methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
CID 71232953
N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 88919509
N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71225522
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 58513551
N-[5-[4-[4-(aminomethyl)phenyl]-6-ethylpyrimidin-5-yl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 71234764
4-ethyl-6-methyl-5-phenylpyrimidin-2-amine
CID 58387688
5-[2-[4-ethyl-6-(2-ethyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-N-[trimethyl(oxo)-λ6-sulfanyl]pyridin-3-amine
CID 118671571
N-[5-[4-(2,6-difluorophenyl)-6-ethylpyrimidin-5-yl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 71234666
N-[5-[(2-amino-4-ethyl-6-piperidin-1-ylpyrimidin-5-yl)methyl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 71228980
N-[5-[2-amino-4-ethyl-6-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 71229139
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine (CID 161281784) is 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine is C=S(C)(=O)Nc1cc(C#Cc2c(CC)nc(N)nc2-c2ccccc2)cnc1C.
What is the InChIKey of 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine?
The InChIKey is VFENFCPWOFCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-5-19-18(21(26-22(23)25-19)17-9-7-6-8-10-17)12-11-16-13-20(15(2)24-14-16)27-29(3,4)28/h6-10,13-14H,3,5H2,1-2,4H3,(H,27,28)(H2,23,25,26).
What are the key properties of 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine?
4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine has a molecular weight of 405.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 161281784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).