N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide

C20H22N8O2S — CID 88968475

IUPACN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#CCOc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H22N8O2S/c1-3-18(29)22-6-4-5-11-30-19-24-16(25-20-23-14-15(13-21)31-20)12-17(26-19)28-9-7-27(2)8-10-28/h3,12,14H,1,6-11H2,2H3,(H,22,29)(H,23,24,25,26)
InChIKeyULJVZUMJDVVQSK-UHFFFAOYSA-N
MW438.52 g/mol
LogP0.98
Rot. Bonds7

About N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide

N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide (PubChem CID 88968475) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide
PubChem CID88968475
Molecular FormulaC20H22N8O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#CCOc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C20H22N8O2S/c1-3-18(29)22-6-4-5-11-30-19-24-16(25-20-23-14-15(13-21)31-20)12-17(26-19)28-9-7-27(2)8-10-28/h3,12,14H,1,6-11H2,2H3,(H,22,29)(H,23,24,25,26)
InChIKeyULJVZUMJDVVQSK-UHFFFAOYSA-N
XLogP0.98
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide (CID 88968475) is N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide is C=CC(=O)NCC#CCOc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide?
The InChIKey is ULJVZUMJDVVQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-3-18(29)22-6-4-5-11-30-19-24-16(25-20-23-14-15(13-21)31-20)12-17(26-19)28-9-7-27(2)8-10-28/h3,12,14H,1,6-11H2,2H3,(H,22,29)(H,23,24,25,26).
What are the key properties of N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide?
N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide has a molecular weight of 438.52 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxybut-2-ynyl]prop-2-enamide is sourced from PubChem (CID 88968475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).